(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide

C23H30ClN5O — CID 134800650

IUPAC(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCCCC1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1
InChIInChI=1S/C23H30ClN5O/c24-18-10-5-6-11-19(18)27-21-13-14-25-23(28-21)29-15-7-12-20(29)22(30)26-16-17-8-3-1-2-4-9-17/h5-6,10-11,13-14,17,20H,1-4,7-9,12,15-16H2,(H,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyRQFNJBQTAWGUNY-FQEVSTJZSA-N
MW427.98 g/mol
LogP4.93
Rot. Bonds6

About (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide (PubChem CID 134800650) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide
PubChem CID134800650
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCCCC1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1
InChIInChI=1S/C23H30ClN5O/c24-18-10-5-6-11-19(18)27-21-13-14-25-23(28-21)29-15-7-12-20(29)22(30)26-16-17-8-3-1-2-4-9-17/h5-6,10-11,13-14,17,20H,1-4,7-9,12,15-16H2,(H,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyRQFNJBQTAWGUNY-FQEVSTJZSA-N
XLogP4.93
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134799251
(2S)-N-cyclopentyl-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134796519
N-cyclopropyl-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134798017
[(2S)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 134799523
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 134797703
1-[4-(2-methoxyanilino)pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134795817
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 134800551
N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
CID 134800003
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 134800102
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 134796457
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 134799699
2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
CID 112901677

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide (CID 134800650) is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide is O=C(NCC1CCCCCC1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1.
What is the InChIKey of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RQFNJBQTAWGUNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30ClN5O/c24-18-10-5-6-11-19(18)27-21-13-14-25-23(28-21)29-15-7-12-20(29)22(30)26-16-17-8-3-1-2-4-9-17/h5-6,10-11,13-14,17,20H,1-4,7-9,12,15-16H2,(H,26,30)(H,25,27,28)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134800650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).