(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide

C20H27N5O — CID 44779039

IUPAC(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C20H27N5O/c1-3-15(2)14-22-19(26)17-10-7-13-25(17)20-21-12-11-18(24-20)23-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3,(H,22,26)(H,21,23,24)/t15?,17-/m0/s1
InChIKeyBJZNGUGTDBKEGC-LWKPJOBUSA-N
MW353.47 g/mol
LogP3.35
Rot. Bonds7

About (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide

(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 44779039) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide
PubChem CID44779039
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C20H27N5O/c1-3-15(2)14-22-19(26)17-10-7-13-25(17)20-21-12-11-18(24-20)23-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3,(H,22,26)(H,21,23,24)/t15?,17-/m0/s1
InChIKeyBJZNGUGTDBKEGC-LWKPJOBUSA-N
XLogP3.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide (CID 44779039) is (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide is CCC(C)CNC(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is BJZNGUGTDBKEGC-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-15(2)14-22-19(26)17-10-7-13-25(17)20-21-12-11-18(24-20)23-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3,(H,22,26)(H,21,23,24)/t15?,17-/m0/s1.
What are the key properties of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(2-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 44779039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).