2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C31H31ClN6O4 — CID 11250253

IUPAC2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H31ClN6O4/c1-38(18-27(39)33-21-7-3-4-8-21)30-23(17-28(40)41)29(32)36-26(37-30)16-19-10-13-22(14-11-19)34-31(42)25-15-12-20-6-2-5-9-24(20)35-25/h2,5-6,9-15,21H,3-4,7-8,16-18H2,1H3,(H,33,39)(H,34,42)(H,40,41)
InChIKeyOVWALNLURHWQRX-UHFFFAOYSA-N
MW587.08 g/mol
LogP4.64
Rot. Bonds10

About 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11250253) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11250253
Molecular FormulaC31H31ClN6O4
Molecular Weight587.08 g/mol
Exact Mass586.21
IUPAC Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H31ClN6O4/c1-38(18-27(39)33-21-7-3-4-8-21)30-23(17-28(40)41)29(32)36-26(37-30)16-19-10-13-22(14-11-19)34-31(42)25-15-12-20-6-2-5-9-24(20)35-25/h2,5-6,9-15,21H,3-4,7-8,16-18H2,1H3,(H,33,39)(H,34,42)(H,40,41)
InChIKeyOVWALNLURHWQRX-UHFFFAOYSA-N
XLogP4.64
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.08
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11250253) is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is OVWALNLURHWQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-38(18-27(39)33-21-7-3-4-8-21)30-23(17-28(40)41)29(32)36-26(37-30)16-19-10-13-22(14-11-19)34-31(42)25-15-12-20-6-2-5-9-24(20)35-25/h2,5-6,9-15,21H,3-4,7-8,16-18H2,1H3,(H,33,39)(H,34,42)(H,40,41).
What are the key properties of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 587.08 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11250253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).