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

C121H163N25O8 — CID 158271428

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

8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 158271428) has the molecular formula C121H163N25O8 and a molecular weight of 2095.80 g/mol. Its IUPAC name is 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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: 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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: 158271428
• Molecular Formula: C121H163N25O8
• Molecular Weight: 2095.80 g/mol
• Exact Mass: 2094.31
• IUPAC Name: 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCC(C(C)=O)CC3)c1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.[C-]#[N+]c1ccc(C(C)N2CC(=C)Cc3c(N)nc(OCCCC)nc32)cc1
• InChI: InChI=1S/C26H35N5O3.2C25H35N5O.C24H33N5O2.C21H25N5O/c1-3-4-12-34-26-28-24(27)23-14-22(33)17-31(25(23)29-26)16-20-7-5-6-19(13-20)15-30-10-8-21(9-11-30)18(2)32;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;1-2-3-13-31-24-26-22(25)21-15-20(30)9-12-29(23(21)27-24)17-19-8-6-7-18(14-19)16-28-10-4-5-11-28;1-5-6-11-27-21-24-19(22)18-12-14(2)13-26(20(18)25-21)15(3)16-7-9-17(23-4)10-8-16/h5-7,13,21H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);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,(H2,25,26,27);7-10,15H,2,5-6,11-13H2,1,3H3,(H2,22,24,25)
• InChIKey: GJBPCIDPZAPAFV-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 389.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.80
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 158271428) is 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCC(C(C)=O)CC3)c1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.[C-]#[N+]c1ccc(C(C)N2CC(=C)Cc3c(N)nc(OCCCC)nc32)cc1.

What is the InChIKey of 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 GJBPCIDPZAPAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.2C25H35N5O.C24H33N5O2.C21H25N5O/c1-3-4-12-34-26-28-24(27)23-14-22(33)17-31(25(23)29-26)16-20-7-5-6-19(13-20)15-30-10-8-21(9-11-30)18(2)32;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;1-2-3-13-31-24-26-22(25)21-15-20(30)9-12-29(23(21)27-24)17-19-8-6-7-18(14-19)16-28-10-4-5-11-28;1-5-6-11-27-21-24-19(22)18-12-14(2)13-26(20(18)25-21)15(3)16-7-9-17(23-4)10-8-16/h5-7,13,21H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);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,(H2,25,26,27);7-10,15H,2,5-6,11-13H2,1,3H3,(H2,22,24,25).

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

8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 2095.80 g/mol, XLogP of 20.02, 39 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[(4-acetylpiperidin-1-yl)methyl]phenyl]methyl]-4-amino-2-butoxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;2-butoxy-8-[1-(4-isocyanophenyl)ethyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;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 158271428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).