1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

C101H141N21O5 — CID 159149341

About 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (PubChem CID 159149341) has the molecular formula C101H141N21O5 and a molecular weight of 1729.38 g/mol. Its IUPAC name is 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 159149341
• Molecular Formula: C101H141N21O5
• Molecular Weight: 1729.38 g/mol
• Exact Mass: 1728.14
• IUPAC Name: 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=C1Cc2c(N)nc(OCCCC)nc2N(C(C)c2ccc(CN3CCCC3)cc2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(C(C)c2cccc(CN3CCCC3)c2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(Cc2cccc(CN3CCC(C(C)=O)CC3)c2)C1.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2
• InChI: InChI=1S/C27H37N5O2.2C25H35N5O.C24H34N6O/c1-4-5-13-34-27-29-25(28)24-14-19(2)16-32(26(24)30-27)18-22-8-6-7-21(15-22)17-31-11-9-23(10-12-31)20(3)33;1-4-5-14-31-25-27-23(26)22-15-18(2)16-30(24(22)28-25)19(3)21-10-8-20(9-11-21)17-29-12-6-7-13-29;1-4-5-13-31-25-27-23(26)22-14-18(2)16-30(24(22)28-25)19(3)21-10-8-9-20(15-21)17-29-11-6-7-12-29;1-2-3-10-26-24-27-22(25)21-15-20(31)9-13-30(23(21)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29/h6-8,15,23H,2,4-5,9-14,16-18H2,1,3H3,(H2,28,29,30);8-11,19H,2,4-7,12-17H2,1,3H3,(H2,26,27,28);8-10,15,19H,2,4-7,11-14,16-17H2,1,3H3,(H2,26,27,28);6-8,14H,2-5,9-13,15-17H2,1H3,(H3,25,26,27,28)
• InChIKey: KJBSLDPBVDBDIA-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 306.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.38
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (CID 159149341) is 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is C=C1Cc2c(N)nc(OCCCC)nc2N(C(C)c2ccc(CN3CCCC3)cc2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(C(C)c2cccc(CN3CCCC3)c2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(Cc2cccc(CN3CCC(C(C)=O)CC3)c2)C1.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.

What is the InChIKey of 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is KJBSLDPBVDBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2.2C25H35N5O.C24H34N6O/c1-4-5-13-34-27-29-25(28)24-14-19(2)16-32(26(24)30-27)18-22-8-6-7-21(15-22)17-31-11-9-23(10-12-31)20(3)33;1-4-5-14-31-25-27-23(26)22-15-18(2)16-30(24(22)28-25)19(3)21-10-8-20(9-11-21)17-29-12-6-7-13-29;1-4-5-13-31-25-27-23(26)22-14-18(2)16-30(24(22)28-25)19(3)21-10-8-9-20(15-21)17-29-11-6-7-12-29;1-2-3-10-26-24-27-22(25)21-15-20(31)9-13-30(23(21)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29/h6-8,15,23H,2,4-5,9-14,16-18H2,1,3H3,(H2,28,29,30);8-11,19H,2,4-7,12-17H2,1,3H3,(H2,26,27,28);8-10,15,19H,2,4-7,11-14,16-17H2,1,3H3,(H2,26,27,28);6-8,14H,2-5,9-13,15-17H2,1H3,(H3,25,26,27,28).

What are the key properties of 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 1729.38 g/mol, XLogP of 16.57, 33 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[3-[(4-amino-2-butoxy-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]methyl]piperidin-4-yl]ethanone;4-amino-2-(butylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-6-methylidene-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159149341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).