2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C28H25F2N7OS — CID 138747712

About 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 138747712) has the molecular formula C28H25F2N7OS and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 138747712
• Molecular Formula: C28H25F2N7OS
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: Nc1nc(C(=O)N[C@H]2CCC[C@@H](Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)cs1
• InChI: InChI=1S/C28H25F2N7OS/c29-16-9-19-20(13-32-25(19)21(30)10-16)26-35-22(15-5-2-1-3-6-15)12-24(37-26)33-17-7-4-8-18(11-17)34-27(38)23-14-39-28(31)36-23/h1-3,5-6,9-10,12-14,17-18,32H,4,7-8,11H2,(H2,31,36)(H,34,38)(H,33,35,37)/t17-,18+/m1/s1
• InChIKey: GUVVDPYTQXDTJV-MSOLQXFVSA-N
• XLogP: 5.76
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 138747712) is 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is Nc1nc(C(=O)N[C@H]2CCC[C@@H](Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)cs1.

What is the InChIKey of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is GUVVDPYTQXDTJV-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H25F2N7OS/c29-16-9-19-20(13-32-25(19)21(30)10-16)26-35-22(15-5-2-1-3-6-15)12-24(37-26)33-17-7-4-8-18(11-17)34-27(38)23-14-39-28(31)36-23/h1-3,5-6,9-10,12-14,17-18,32H,4,7-8,11H2,(H2,31,36)(H,34,38)(H,33,35,37)/t17-,18+/m1/s1.

What are the key properties of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?

2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138747712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).