2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C24H31BrN6O3 — CID 5330288

IUPAC2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C24H31BrN6O3/c1-16-19-15-27-24(29-22(19)31(23(32)21(16)25)17-6-4-5-7-17)28-20-9-8-18(14-26-20)30(10-12-33-2)11-13-34-3/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,26,27,28,29)
InChIKeyRNSUPAGDKUJPOH-UHFFFAOYSA-N
MW531.46 g/mol
LogP4.22
Rot. Bonds10

About 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330288) has the molecular formula C24H31BrN6O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330288
Molecular FormulaC24H31BrN6O3
Molecular Weight531.46 g/mol
Exact Mass530.16
IUPAC Name2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIInChI=1S/C24H31BrN6O3/c1-16-19-15-27-24(29-22(19)31(23(32)21(16)25)17-6-4-5-7-17)28-20-9-8-18(14-26-20)30(10-12-33-2)11-13-34-3/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,26,27,28,29)
InChIKeyRNSUPAGDKUJPOH-UHFFFAOYSA-N
XLogP4.22
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 5330288) is 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1.
What is the InChIKey of 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RNSUPAGDKUJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN6O3/c1-16-19-15-27-24(29-22(19)31(23(32)21(16)25)17-6-4-5-7-17)28-20-9-8-18(14-26-20)30(10-12-33-2)11-13-34-3/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,26,27,28,29).
What are the key properties of 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.46 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[bis(2-methoxyethyl)amino]-2-pyridinyl]amino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).