8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

C37H48N10O4 — CID 157434363

IUPAC8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2O.Cc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C22H27N5O2.C15H21N5O2/c1-16-21-19(23-13-17-8-10-26(2)11-9-17)12-20(28)27(22(21)25-15-24-16)29-14-18-6-4-3-5-7-18;1-10-14-12(16-8-11-3-5-19(2)6-4-11)7-13(21)20(22)15(14)18-9-17-10/h3-7,12,15,17,23H,8-11,13-14H2,1-2H3;7,9,11,16,22H,3-6,8H2,1-2H3
InChIKeyBQXNFHPJQWSEIQ-UHFFFAOYSA-N
MW696.86 g/mol
LogP3.57
Rot. Bonds9

About 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 157434363) has the molecular formula C37H48N10O4 and a molecular weight of 696.86 g/mol. Its IUPAC name is 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID157434363
Molecular FormulaC37H48N10O4
Molecular Weight696.86 g/mol
Exact Mass696.39
IUPAC Name8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2O.Cc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C22H27N5O2.C15H21N5O2/c1-16-21-19(23-13-17-8-10-26(2)11-9-17)12-20(28)27(22(21)25-15-24-16)29-14-18-6-4-3-5-7-18;1-10-14-12(16-8-11-3-5-19(2)6-4-11)7-13(21)20(22)15(14)18-9-17-10/h3-7,12,15,17,23H,8-11,13-14H2,1-2H3;7,9,11,16,22H,3-6,8H2,1-2H3
InChIKeyBQXNFHPJQWSEIQ-UHFFFAOYSA-N
XLogP3.57
TPSA155.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.86
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (CID 157434363) is 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is Cc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2O.Cc1ncnc2c1c(NCC1CCN(C)CC1)cc(=O)n2OCc1ccccc1.
What is the InChIKey of 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BQXNFHPJQWSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C15H21N5O2/c1-16-21-19(23-13-17-8-10-26(2)11-9-17)12-20(28)27(22(21)25-15-24-16)29-14-18-6-4-3-5-7-18;1-10-14-12(16-8-11-3-5-19(2)6-4-11)7-13(21)20(22)15(14)18-9-17-10/h3-7,12,15,17,23H,8-11,13-14H2,1-2H3;7,9,11,16,22H,3-6,8H2,1-2H3.
What are the key properties of 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 696.86 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157434363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).