4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane
C119H156N26O11 — CID 158859979
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane
SMILESC.C=C1C(=O)Cc2c(N)nc(NCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1ccc(CN2CCCC2)cc1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCOC)nc2N1Cc1cccc(CN2CCCC2)c1.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)C(=O)C(=O)C2
InChIInChI=1S/C24H32N6O.2C24H31N5O2.2C23H29N5O3.CH4/c1-3-4-10-26-24-27-22(25)20-14-21(31)17(2)30(23(20)28-24)16-19-9-7-8-18(13-19)15-29-11-5-6-12-29;1-3-4-13-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-18(8-10-19)15-28-11-5-6-12-28;1-3-4-12-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-8-18(13-19)15-28-10-5-6-11-28;1-16-20(29)13-19-21(24)25-23(31-11-10-30-2)26-22(19)28(16)15-18-7-5-6-17(12-18)14-27-8-3-4-9-27;1-2-3-12-31-23-25-20(24)18-13-19(29)22(30)28(21(18)26-23)15-17-9-5-4-8-16(17)14-27-10-6-7-11-27;/h7-9,13H,2-6,10-12,14-16H2,1H3,(H3,25,26,27,28);7-10H,2-6,11-16H2,1H3,(H2,25,26,27);7-9,13H,2-6,10-12,14-16H2,1H3,(H2,25,26,27);5-7,12H,1,3-4,8-11,13-15H2,2H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-15H2,1H3,(H2,24,25,26);1H4
InChIKeyJANMPSJDMNVKEW-UHFFFAOYSA-N
MW2126.73 g/mol
LogP15.92
Rot. Bonds40
About 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane
4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane (PubChem CID 158859979) has the molecular formula C119H156N26O11 and a molecular weight of 2126.73 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane.
Molecular Properties
| Compound Name | 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane |
|---|---|
| PubChem CID | 158859979 |
| Molecular Formula | C119H156N26O11 |
| Molecular Weight | 2126.73 g/mol |
| Exact Mass | 2125.24 |
| IUPAC Name | 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane |
| SMILES | C.C=C1C(=O)Cc2c(N)nc(NCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1ccc(CN2CCCC2)cc1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCOC)nc2N1Cc1cccc(CN2CCCC2)c1.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)C(=O)C(=O)C2 |
| InChI | InChI=1S/C24H32N6O.2C24H31N5O2.2C23H29N5O3.CH4/c1-3-4-10-26-24-27-22(25)20-14-21(31)17(2)30(23(20)28-24)16-19-9-7-8-18(13-19)15-29-11-5-6-12-29;1-3-4-13-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-18(8-10-19)15-28-11-5-6-12-28;1-3-4-12-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-8-18(13-19)15-28-10-5-6-11-28;1-16-20(29)13-19-21(24)25-23(31-11-10-30-2)26-22(19)28(16)15-18-7-5-6-17(12-18)14-27-8-3-4-9-27;1-2-3-12-31-23-25-20(24)18-13-19(29)22(30)28(21(18)26-23)15-17-9-5-4-8-16(17)14-27-10-6-7-11-27;/h7-9,13H,2-6,10-12,14-16H2,1H3,(H3,25,26,27,28);7-10H,2-6,11-16H2,1H3,(H2,25,26,27);7-9,13H,2-6,10-12,14-16H2,1H3,(H2,25,26,27);5-7,12H,1,3-4,8-11,13-15H2,2H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-15H2,1H3,(H2,24,25,26);1H4 |
| InChIKey | JANMPSJDMNVKEW-UHFFFAOYSA-N |
| XLogP | 15.92 |
| TPSA | 452.00 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 156 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2126.73 |
| LogP ≤ 5 | 15.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane?
The IUPAC name of 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane (CID 158859979) is 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane.
What is the SMILES notation for 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane?
The canonical SMILES for 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane is C.C=C1C(=O)Cc2c(N)nc(NCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1ccc(CN2CCCC2)cc1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1C(=O)Cc2c(N)nc(OCCOC)nc2N1Cc1cccc(CN2CCCC2)c1.CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)C(=O)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane?
The InChIKey is JANMPSJDMNVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.2C24H31N5O2.2C23H29N5O3.CH4/c1-3-4-10-26-24-27-22(25)20-14-21(31)17(2)30(23(20)28-24)16-19-9-7-8-18(13-19)15-29-11-5-6-12-29;1-3-4-13-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-18(8-10-19)15-28-11-5-6-12-28;1-3-4-12-31-24-26-22(25)20-14-21(30)17(2)29(23(20)27-24)16-19-9-7-8-18(13-19)15-28-10-5-6-11-28;1-16-20(29)13-19-21(24)25-23(31-11-10-30-2)26-22(19)28(16)15-18-7-5-6-17(12-18)14-27-8-3-4-9-27;1-2-3-12-31-23-25-20(24)18-13-19(29)22(30)28(21(18)26-23)15-17-9-5-4-8-16(17)14-27-10-6-7-11-27;/h7-9,13H,2-6,10-12,14-16H2,1H3,(H3,25,26,27,28);7-10H,2-6,11-16H2,1H3,(H2,25,26,27);7-9,13H,2-6,10-12,14-16H2,1H3,(H2,25,26,27);5-7,12H,1,3-4,8-11,13-15H2,2H3,(H2,24,25,26);4-5,8-9H,2-3,6-7,10-15H2,1H3,(H2,24,25,26);1H4.
What are the key properties of 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane?
4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane has a molecular weight of 2126.73 g/mol, XLogP of 15.92, 40 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane is sourced from PubChem (CID 158859979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158859979 — identifiers, structure, computed properties (public domain)
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