methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate

C31H36N8O4 — CID 162704835

IUPACmethyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C)CCN(C)c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)nc1
InChIInChI=1S/C31H36N8O4/c1-19-24-18-34-31(36-28(24)39(22-8-6-7-9-22)29(41)27(19)20(2)40)35-25-12-11-23(17-32-25)37(3)14-15-38(4)26-13-10-21(16-33-26)30(42)43-5/h10-13,16-18,22H,6-9,14-15H2,1-5H3,(H,32,34,35,36)
InChIKeyLPFIMCRDVBMGFL-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.31
Rot. Bonds10

About methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate

methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate (PubChem CID 162704835) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate
PubChem CID162704835
Molecular FormulaC31H36N8O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Namemethyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C)CCN(C)c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)nc1
InChIInChI=1S/C31H36N8O4/c1-19-24-18-34-31(36-28(24)39(22-8-6-7-9-22)29(41)27(19)20(2)40)35-25-12-11-23(17-32-25)37(3)14-15-38(4)26-13-10-21(16-33-26)30(42)43-5/h10-13,16-18,22H,6-9,14-15H2,1-5H3,(H,32,34,35,36)
InChIKeyLPFIMCRDVBMGFL-UHFFFAOYSA-N
XLogP4.31
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate (CID 162704835) is methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate is COC(=O)c1ccc(N(C)CCN(C)c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)nc1.
What is the InChIKey of methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate?
The InChIKey is LPFIMCRDVBMGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-19-24-18-34-31(36-28(24)39(22-8-6-7-9-22)29(41)27(19)20(2)40)35-25-12-11-23(17-32-25)37(3)14-15-38(4)26-13-10-21(16-33-26)30(42)43-5/h10-13,16-18,22H,6-9,14-15H2,1-5H3,(H,32,34,35,36).
What are the key properties of methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate?
methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 162704835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).