N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

C15H15ClN6O2S — CID 150373787

IUPACN-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(Cl)cn3)C2)cs1
InChIInChI=1S/C15H15ClN6O2S/c1-2-12(23)21-15-20-11(8-25-15)13(24)22-4-3-10(7-22)19-14-17-5-9(16)6-18-14/h2,5-6,8,10H,1,3-4,7H2,(H,17,18,19)(H,20,21,23)/t10-/m1/s1
InChIKeyGYGOEUUUEBBBSA-SNVBAGLBSA-N
MW378.85 g/mol
LogP2.04
Rot. Bonds5

About N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 150373787) has the molecular formula C15H15ClN6O2S and a molecular weight of 378.85 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID150373787
Molecular FormulaC15H15ClN6O2S
Molecular Weight378.85 g/mol
Exact Mass378.07
IUPAC NameN-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(Cl)cn3)C2)cs1
InChIInChI=1S/C15H15ClN6O2S/c1-2-12(23)21-15-20-11(8-25-15)13(24)22-4-3-10(7-22)19-14-17-5-9(16)6-18-14/h2,5-6,8,10H,1,3-4,7H2,(H,17,18,19)(H,20,21,23)/t10-/m1/s1
InChIKeyGYGOEUUUEBBBSA-SNVBAGLBSA-N
XLogP2.04
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10894788, Example 100
CID 151770511
US10894788, Example 7
CID 152386393
N-[4-(aminomethyl)-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 56649217
N-[4-[2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 56802309
(4-Pyrimidin-2-ylpiperazin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038076
N-(2-amino-2-oxoethyl)-2-(pyrimidin-2-ylamino)thiazole-4-carboxamide
CID 49670093
N,2-Dimethyl-N-{[2-(methylamino)pyrimidin-5-YL]methyl}-1,3-thiazole-4-carboxamide
CID 50948058
2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 118795205
N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 153314082
N-(aminomethyl)-2-(prop-2-enoylamino)-N-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-1,3-thiazole-4-carboxamide
CID 156028461
N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 156310850
N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 156336936

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 150373787) is N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(C(=O)N2CC[C@@H](Nc3ncc(Cl)cn3)C2)cs1.
What is the InChIKey of N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is GYGOEUUUEBBBSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15ClN6O2S/c1-2-12(23)21-15-20-11(8-25-15)13(24)22-4-3-10(7-22)19-14-17-5-9(16)6-18-14/h2,5-6,8,10H,1,3-4,7H2,(H,17,18,19)(H,20,21,23)/t10-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 378.85 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 150373787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).