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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

C97H129N21O7 — CID 158477528

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (PubChem CID 158477528) has the molecular formula C97H129N21O7 and a molecular weight of 1701.24 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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 158477528
• Molecular Formula: C97H129N21O7
• Molecular Weight: 1701.24 g/mol
• Exact Mass: 1700.04
• 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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1ccc(CN2CCCC2)cc1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1Cc2c(N)nc(C(=O)N(C)CCC)nc2N(Cc2ccc(CN3CCCC3)cc2)C1.C=C1Cc2c(N)nc(O[C@@H](C)COC)nc2N(Cc2cccc(CN3CCCC3)c2)C1
• InChI: InChI=1S/C25H34N6O.C24H33N5O2.2C24H31N5O2/c1-4-11-29(3)25(32)23-27-22(26)21-14-18(2)15-31(24(21)28-23)17-20-9-7-19(8-10-20)16-30-12-5-6-13-30;1-17-11-21-22(25)26-24(31-18(2)16-30-3)27-23(21)29(13-17)15-20-8-6-7-19(12-20)14-28-9-4-5-10-28;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/h7-10H,2,4-6,11-17H2,1,3H3,(H2,26,27,28);6-8,12,18H,1,4-5,9-11,13-16H2,2-3H3,(H2,25,26,27);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)/t;18-;;/m.0../s1
• InChIKey: HHCSBLNFKVHUCL-QQHZQADKSA-N
• XLogP: 13.40
• TPSA: 324.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.24
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (CID 158477528) 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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1ccc(CN2CCCC2)cc1.C=C1C(=O)Cc2c(N)nc(OCCCC)nc2N1Cc1cccc(CN2CCCC2)c1.C=C1Cc2c(N)nc(C(=O)N(C)CCC)nc2N(Cc2ccc(CN3CCCC3)cc2)C1.C=C1Cc2c(N)nc(O[C@@H](C)COC)nc2N(Cc2cccc(CN3CCCC3)c2)C1.

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is HHCSBLNFKVHUCL-QQHZQADKSA-N. The full InChI is InChI=1S/C25H34N6O.C24H33N5O2.2C24H31N5O2/c1-4-11-29(3)25(32)23-27-22(26)21-14-18(2)15-31(24(21)28-23)17-20-9-7-19(8-10-20)16-30-12-5-6-13-30;1-17-11-21-22(25)26-24(31-18(2)16-30-3)27-23(21)29(13-17)15-20-8-6-7-19(12-20)14-28-9-4-5-10-28;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/h7-10H,2,4-6,11-17H2,1,3H3,(H2,26,27,28);6-8,12,18H,1,4-5,9-11,13-16H2,2-3H3,(H2,25,26,27);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)/t;18-;;/m.0../s1.

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 1701.24 g/mol, XLogP of 13.40, 31 rotatable bonds, 4 hydrogen bond donors, and 27 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-N-methyl-6-methylidene-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidine-2-carboxamide;2-[(2S)-1-methoxypropan-2-yl]oxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158477528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).