(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C17H18ClN9OS — CID 59436447

IUPAC(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H18ClN9OS/c18-14-22-15(20-12-8-10(25-26-12)9-3-4-9)24-16(23-14)27-6-1-2-11(27)13(28)21-17-19-5-7-29-17/h5,7-9,11H,1-4,6H2,(H,19,21,28)(H2,20,22,23,24,25,26)/t11-/m0/s1
InChIKeyGWYTZZLUSGVYPY-NSHDSACASA-N
MW431.91 g/mol
LogP2.93
Rot. Bonds6

About (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436447) has the molecular formula C17H18ClN9OS and a molecular weight of 431.91 g/mol. Its IUPAC name is (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436447
Molecular FormulaC17H18ClN9OS
Molecular Weight431.91 g/mol
Exact Mass431.10
IUPAC Name(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H18ClN9OS/c18-14-22-15(20-12-8-10(25-26-12)9-3-4-9)24-16(23-14)27-6-1-2-11(27)13(28)21-17-19-5-7-29-17/h5,7-9,11H,1-4,6H2,(H,19,21,28)(H2,20,22,23,24,25,26)/t11-/m0/s1
InChIKeyGWYTZZLUSGVYPY-NSHDSACASA-N
XLogP2.93
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436447) is (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is GWYTZZLUSGVYPY-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN9OS/c18-14-22-15(20-12-8-10(25-26-12)9-3-4-9)24-16(23-14)27-6-1-2-11(27)13(28)21-17-19-5-7-29-17/h5,7-9,11H,1-4,6H2,(H,19,21,28)(H2,20,22,23,24,25,26)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 431.91 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).