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

C29H32ClN5O5 — CID 11238398

IUPAC2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C29H32ClN5O5/c1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19/h7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38)
InChIKeyLOLOOGYPTJKQBS-UHFFFAOYSA-N
MW566.06 g/mol
LogP4.10
Rot. Bonds11

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

2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11238398) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11238398
Molecular FormulaC29H32ClN5O5
Molecular Weight566.06 g/mol
Exact Mass565.21
IUPAC Name2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C29H32ClN5O5/c1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19/h7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38)
InChIKeyLOLOOGYPTJKQBS-UHFFFAOYSA-N
XLogP4.10
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 54.10
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-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11238398) is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1.
What is the InChIKey of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is LOLOOGYPTJKQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5/c1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19/h7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38).
What are the key properties of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 566.06 g/mol, XLogP of 4.10, 11 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-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11238398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).