(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

C23H26N6O — CID 44586471

IUPAC(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C23H26N6O/c1-28(17-13-18-8-5-6-14-24-18)22(30)20-11-7-16-29(20)23-25-15-12-21(27-23)26-19-9-3-2-4-10-19/h2-6,8-10,12,14-15,20H,7,11,13,16-17H2,1H3,(H,25,26,27)/t20-/m0/s1
InChIKeyXXMZAQQXLPJCSJ-FQEVSTJZSA-N
MW402.50 g/mol
LogP3.29
Rot. Bonds7

About (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 44586471) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
PubChem CID44586471
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C23H26N6O/c1-28(17-13-18-8-5-6-14-24-18)22(30)20-11-7-16-29(20)23-25-15-12-21(27-23)26-19-9-3-2-4-10-19/h2-6,8-10,12,14-15,20H,7,11,13,16-17H2,1H3,(H,25,26,27)/t20-/m0/s1
InChIKeyXXMZAQQXLPJCSJ-FQEVSTJZSA-N
XLogP3.29
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (CID 44586471) is (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is CN(CCc1ccccn1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is XXMZAQQXLPJCSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N6O/c1-28(17-13-18-8-5-6-14-24-18)22(30)20-11-7-16-29(20)23-25-15-12-21(27-23)26-19-9-3-2-4-10-19/h2-6,8-10,12,14-15,20H,7,11,13,16-17H2,1H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-anilinopyrimidin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 44586471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).