2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide

C16H19N7O2S — CID 91666630

IUPAC2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1
InChIInChI=1S/C16H19N7O2S/c1-3-13(24)23-5-4-10(8-23)19-15-11(14(17)25)7-18-16(21-15)20-12-6-9(2)22-26-12/h3,6-7,10H,1,4-5,8H2,2H3,(H2,17,25)(H2,18,19,20,21)/t10-/m1/s1
InChIKeyFPQXRORPFPKPIQ-SNVBAGLBSA-N
MW373.44 g/mol
LogP1.28
Rot. Bonds6

About 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide

2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 91666630) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID91666630
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1
InChIInChI=1S/C16H19N7O2S/c1-3-13(24)23-5-4-10(8-23)19-15-11(14(17)25)7-18-16(21-15)20-12-6-9(2)22-26-12/h3,6-7,10H,1,4-5,8H2,2H3,(H2,17,25)(H2,18,19,20,21)/t10-/m1/s1
InChIKeyFPQXRORPFPKPIQ-SNVBAGLBSA-N
XLogP1.28
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US9656988, Example 187
CID 118114832
[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 53593883
[3-Methyl-5-(methylamino)-1,2-thiazol-4-yl]-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 53608590
(3-Imidazol-1-ylpiperidin-1-yl)-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 53613044
[3-(2-Ethylimidazol-1-yl)piperidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 56779735
3-methyl-N-(6-oxo-1H-pyridin-3-yl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide;1-(2,2,2-trifluoroethyl)pyrrolidine
CID 144895101
4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide
CID 176723578
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-thiazole-4-carboxamide
CID 128974919
2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 71577869
2-[(1-Amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 78119074
(R)-5-(1-amino-1-oxobutan-2-ylamino)-3-(3-methylisothiazol-5-ylamino)pyrazine-2-carboxamide
CID 86685618
5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 89572462

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide (CID 91666630) is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1.
What is the InChIKey of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is FPQXRORPFPKPIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-3-13(24)23-5-4-10(8-23)19-15-11(14(17)25)7-18-16(21-15)20-12-6-9(2)22-26-12/h3,6-7,10H,1,4-5,8H2,2H3,(H2,17,25)(H2,18,19,20,21)/t10-/m1/s1.
What are the key properties of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide?
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 91666630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).