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

C24H26ClN5O2 — CID 134803555

IUPAC(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN2c2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-32-18-10-8-17(9-11-18)12-14-26-23(31)21-7-4-16-30(21)24-27-15-13-22(29-24)28-20-6-3-2-5-19(20)25/h2-3,5-6,8-11,13,15,21H,4,7,12,14,16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyOHTOLUIWGKFDRH-NRFANRHFSA-N
MW451.96 g/mol
LogP4.21
Rot. Bonds8

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

(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 134803555) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID134803555
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN2c2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-32-18-10-8-17(9-11-18)12-14-26-23(31)21-7-4-16-30(21)24-27-15-13-22(29-24)28-20-6-3-2-5-19(20)25/h2-3,5-6,8-11,13,15,21H,4,7,12,14,16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyOHTOLUIWGKFDRH-NRFANRHFSA-N
XLogP4.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 134803555) is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCCN2c2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OHTOLUIWGKFDRH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-32-18-10-8-17(9-11-18)12-14-26-23(31)21-7-4-16-30(21)24-27-15-13-22(29-24)28-20-6-3-2-5-19(20)25/h2-3,5-6,8-11,13,15,21H,4,7,12,14,16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 451.96 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134803555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).