8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine

C30H42N6O — CID 175778098

IUPAC8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine
SMILESCC1=CCN(C2CCCC2)c2nc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCOCC4)cc3)ncc21
InChIInChI=1S/C30H42N6O/c1-22-11-16-36(26-5-3-4-6-26)28-27(22)21-32-29(34-28)33-23(2)24-7-9-25(10-8-24)30(12-19-37-20-13-30)35-17-14-31-15-18-35/h7-11,21,23,26,31H,3-6,12-20H2,1-2H3,(H,32,33,34)/t23-/m0/s1
InChIKeyKXMDXZNAIRJZDB-QHCPKHFHSA-N
MW502.71 g/mol
LogP4.73
Rot. Bonds6

About 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine

8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 175778098) has the molecular formula C30H42N6O and a molecular weight of 502.71 g/mol. Its IUPAC name is 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine
PubChem CID175778098
Molecular FormulaC30H42N6O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine
SMILESCC1=CCN(C2CCCC2)c2nc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCOCC4)cc3)ncc21
InChIInChI=1S/C30H42N6O/c1-22-11-16-36(26-5-3-4-6-26)28-27(22)21-32-29(34-28)33-23(2)24-7-9-25(10-8-24)30(12-19-37-20-13-30)35-17-14-31-15-18-35/h7-11,21,23,26,31H,3-6,12-20H2,1-2H3,(H,32,33,34)/t23-/m0/s1
InChIKeyKXMDXZNAIRJZDB-QHCPKHFHSA-N
XLogP4.73
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine (CID 175778098) is 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine is CC1=CCN(C2CCCC2)c2nc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCOCC4)cc3)ncc21.
What is the InChIKey of 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is KXMDXZNAIRJZDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H42N6O/c1-22-11-16-36(26-5-3-4-6-26)28-27(22)21-32-29(34-28)33-23(2)24-7-9-25(10-8-24)30(12-19-37-20-13-30)35-17-14-31-15-18-35/h7-11,21,23,26,31H,3-6,12-20H2,1-2H3,(H,32,33,34)/t23-/m0/s1.
What are the key properties of 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine?
8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 502.71 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 175778098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).