(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

C22H21N9O — CID 170379916

IUPAC(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESCc1ncccc1Nc1nccc(-c2cccc(-n3cc([C@@H]4CCN(C)C4=O)nn3)n2)n1
InChIInChI=1S/C22H21N9O/c1-14-16(6-4-10-23-14)26-22-24-11-8-18(27-22)17-5-3-7-20(25-17)31-13-19(28-29-31)15-9-12-30(2)21(15)32/h3-8,10-11,13,15H,9,12H2,1-2H3,(H,24,26,27)/t15-/m0/s1
InChIKeyGUSNOWZLQSBRCI-HNNXBMFYSA-N
MW427.47 g/mol
LogP2.51
Rot. Bonds5

About (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (PubChem CID 170379916) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
PubChem CID170379916
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESCc1ncccc1Nc1nccc(-c2cccc(-n3cc([C@@H]4CCN(C)C4=O)nn3)n2)n1
InChIInChI=1S/C22H21N9O/c1-14-16(6-4-10-23-14)26-22-24-11-8-18(27-22)17-5-3-7-20(25-17)31-13-19(28-29-31)15-9-12-30(2)21(15)32/h3-8,10-11,13,15H,9,12H2,1-2H3,(H,24,26,27)/t15-/m0/s1
InChIKeyGUSNOWZLQSBRCI-HNNXBMFYSA-N
XLogP2.51
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326652
(3S)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylpyrrolidin-2-one
CID 170379273
(3S)-1-methyl-3-[2-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,3-thiazol-5-yl]pyrrolidin-2-one
CID 170573687
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379577
(3S)-1-methyl-3-[3-[6-[2-[[(1R)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379578
(3S)-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379580
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-7-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379695
(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
CID 170384435
(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326312
3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326320
CID 170573475
CID 170573475
(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170384332

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (CID 170379916) is (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is Cc1ncccc1Nc1nccc(-c2cccc(-n3cc([C@@H]4CCN(C)C4=O)nn3)n2)n1.
What is the InChIKey of (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The InChIKey is GUSNOWZLQSBRCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-14-16(6-4-10-23-14)26-22-24-11-8-18(27-22)17-5-3-7-20(25-17)31-13-19(28-29-31)15-9-12-30(2)21(15)32/h3-8,10-11,13,15H,9,12H2,1-2H3,(H,24,26,27)/t15-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
(3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one has a molecular weight of 427.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170379916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).