(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C22H26N8OS — CID 163288628

IUPAC(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@@H]3CCCN3)C2)n1
InChIInChI=1S/C22H26N8OS/c1-14-26-19(29-22-25-12-18(32-22)15-4-8-23-9-5-15)11-20(27-14)30-10-6-16(13-30)28-21(31)17-3-2-7-24-17/h4-5,8-9,11-12,16-17,24H,2-3,6-7,10,13H2,1H3,(H,28,31)(H,25,26,27,29)/t16-,17-/m0/s1
InChIKeyZNDRDBGMXRIHPC-IRXDYDNUSA-N
MW450.57 g/mol
LogP2.49
Rot. Bonds6

About (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 163288628) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID163288628
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@@H]3CCCN3)C2)n1
InChIInChI=1S/C22H26N8OS/c1-14-26-19(29-22-25-12-18(32-22)15-4-8-23-9-5-15)11-20(27-14)30-10-6-16(13-30)28-21(31)17-3-2-7-24-17/h4-5,8-9,11-12,16-17,24H,2-3,6-7,10,13H2,1H3,(H,28,31)(H,25,26,27,29)/t16-,17-/m0/s1
InChIKeyZNDRDBGMXRIHPC-IRXDYDNUSA-N
XLogP2.49
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 155589648
2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 175353941
(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 155589793
tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155589665
(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 155589788
2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 153405898
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]piperazine-2-carboxamide
CID 155589832
ethane;N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine
CID 143591666
[(2R)-2-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 95821699
N-(5-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 119287690
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77496241
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate
CID 25173842

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 163288628) is (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)[C@@H]3CCCN3)C2)n1.
What is the InChIKey of (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZNDRDBGMXRIHPC-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26N8OS/c1-14-26-19(29-22-25-12-18(32-22)15-4-8-23-9-5-15)11-20(27-14)30-10-6-16(13-30)28-21(31)17-3-2-7-24-17/h4-5,8-9,11-12,16-17,24H,2-3,6-7,10,13H2,1H3,(H,28,31)(H,25,26,27,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163288628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).