(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide

C22H27N7O — CID 44586513

IUPAC(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCn1ccnc1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C22H27N7O/c1-27(13-6-14-28-16-12-23-17-28)21(30)19-9-5-15-29(19)22-24-11-10-20(26-22)25-18-7-3-2-4-8-18/h2-4,7-8,10-12,16-17,19H,5-6,9,13-15H2,1H3,(H,24,25,26)/t19-/m0/s1
InChIKeyYSQCKUNLGUDIRC-IBGZPJMESA-N
MW405.51 g/mol
LogP2.93
Rot. Bonds8

About (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 44586513) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID44586513
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCn1ccnc1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1
InChIInChI=1S/C22H27N7O/c1-27(13-6-14-28-16-12-23-17-28)21(30)19-9-5-15-29(19)22-24-11-10-20(26-22)25-18-7-3-2-4-8-18/h2-4,7-8,10-12,16-17,19H,5-6,9,13-15H2,1H3,(H,24,25,26)/t19-/m0/s1
InChIKeyYSQCKUNLGUDIRC-IBGZPJMESA-N
XLogP2.93
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 24801863
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N-(1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)azetidin-3-yl)acetamide
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CID 44578693
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CID 67259851
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CID 71457188
4-{5-[(2-Oxo-1-pyridin-3-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
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CID 9842436
2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide (CID 44586513) is (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide is CN(CCCn1ccnc1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is YSQCKUNLGUDIRC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N7O/c1-27(13-6-14-28-16-12-23-17-28)21(30)19-9-5-15-29(19)22-24-11-10-20(26-22)25-18-7-3-2-4-8-18/h2-4,7-8,10-12,16-17,19H,5-6,9,13-15H2,1H3,(H,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-anilinopyrimidin-2-yl)-N-(3-imidazol-1-ylpropyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44586513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).