N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C24H23ClF3N9O3S — CID 25153035

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25153035) has the molecular formula C24H23ClF3N9O3S and a molecular weight of 610.02 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25153035
• Molecular Formula: C24H23ClF3N9O3S
• Molecular Weight: 610.02 g/mol
• Exact Mass: 609.13
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ncnc2c1nc(CN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H23ClF3N9O3S/c1-12(23-30-9-15(41-23)21(38)34-16-7-13(24(26,27)28)14(25)8-29-16)33-22(39)19-18-20(32-11-31-19)36(2)17(35-18)10-37-3-5-40-6-4-37/h7-9,11-12H,3-6,10H2,1-2H3,(H,33,39)(H,29,34,38)/t12-/m1/s1
• InChIKey: UATLEOXIVNAMMV-GFCCVEGCSA-N
• XLogP: 3.46
• TPSA: 140.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25153035) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1nc(CN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is UATLEOXIVNAMMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H23ClF3N9O3S/c1-12(23-30-9-15(41-23)21(38)34-16-7-13(24(26,27)28)14(25)8-29-16)33-22(39)19-18-20(32-11-31-19)36(2)17(35-18)10-37-3-5-40-6-4-37/h7-9,11-12H,3-6,10H2,1-2H3,(H,33,39)(H,29,34,38)/t12-/m1/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 610.02 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25153035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).