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

C26H27ClF3N9O3S — CID 25153037

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25153037) has the molecular formula C26H27ClF3N9O3S and a molecular weight of 638.08 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25153037
• Molecular Formula: C26H27ClF3N9O3S
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ncnc2c1nc(CCCN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C26H27ClF3N9O3S/c1-14(25-32-12-17(43-25)23(40)36-18-10-15(26(28,29)30)16(27)11-31-18)35-24(41)21-20-22(34-13-33-21)38(2)19(37-20)4-3-5-39-6-8-42-9-7-39/h10-14H,3-9H2,1-2H3,(H,35,41)(H,31,36,40)/t14-/m1/s1
• InChIKey: SXTBMEJUOZGOCL-CQSZACIVSA-N
• XLogP: 3.90
• TPSA: 140.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	3.90
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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25153037) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1nc(CCCN1CCOCC1)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-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is SXTBMEJUOZGOCL-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27ClF3N9O3S/c1-14(25-32-12-17(43-25)23(40)36-18-10-15(26(28,29)30)16(27)11-31-18)35-24(41)21-20-22(34-13-33-21)38(2)19(37-20)4-3-5-39-6-8-42-9-7-39/h10-14H,3-9H2,1-2H3,(H,35,41)(H,31,36,40)/t14-/m1/s1.

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 638.08 g/mol, XLogP of 3.90, 9 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-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25153037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).