cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C26H33N5O4S — CID 140704310

About cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 140704310) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 140704310
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(Nc4nccc(OC(C)C)n4)cc(C)n3)s2)CC1(C)C
• InChI: InChI=1S/C26H33N5O4S/c1-15(2)35-21-8-10-27-24(31-21)30-17-11-16(3)29-19(12-17)20-13-28-23(36-20)26(33)9-7-18(22(32)34-6)25(4,5)14-26/h8,10-13,15,18,33H,7,9,14H2,1-6H3,(H,27,29,30,31)/t18-,26-/m1/s1
• InChIKey: HATNWEWKHCHXEL-WXTAPIANSA-N
• XLogP: 5.02
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 140704310) is cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@](O)(c2ncc(-c3cc(Nc4nccc(OC(C)C)n4)cc(C)n3)s2)CC1(C)C.

What is the InChIKey of cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The InChIKey is HATNWEWKHCHXEL-WXTAPIANSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-15(2)35-21-8-10-27-24(31-21)30-17-11-16(3)29-19(12-17)20-13-28-23(36-20)26(33)9-7-18(22(32)34-6)25(4,5)14-26/h8,10-13,15,18,33H,7,9,14H2,1-6H3,(H,27,29,30,31)/t18-,26-/m1/s1.

What are the key properties of cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[6-methyl-4-[(4-propan-2-yloxypyrimidin-2-yl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140704310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).