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

C18H20ClN9OS — CID 89040721

About (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-methyl-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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 89040721) has the molecular formula C18H20ClN9OS and a molecular weight of 445.94 g/mol. Its IUPAC name is (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-methyl-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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 89040721
• Molecular Formula: C18H20ClN9OS
• Molecular Weight: 445.94 g/mol
• Exact Mass: 445.12
• IUPAC Name: (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
• InChI: InChI=1S/C18H20ClN9OS/c1-18(13(29)22-17-20-6-8-30-17)5-2-7-28(18)16-24-14(19)23-15(25-16)21-12-9-11(26-27-12)10-3-4-10/h6,8-10H,2-5,7H2,1H3,(H,20,22,29)(H2,21,23,24,25,26,27)/t18-/m0/s1
• InChIKey: AYDXKWATSCHUTD-SFHVURJKSA-N
• XLogP: 3.32
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.94
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-2-methyl-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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 89040721) is (2S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-methyl-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]-2-methyl-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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is AYDXKWATSCHUTD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClN9OS/c1-18(13(29)22-17-20-6-8-30-17)5-2-7-28(18)16-24-14(19)23-15(25-16)21-12-9-11(26-27-12)10-3-4-10/h6,8-10H,2-5,7H2,1H3,(H,20,22,29)(H2,21,23,24,25,26,27)/t18-/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]-2-methyl-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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 445.94 g/mol, XLogP of 3.32, 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]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89040721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).