2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

C27H34FN5O4S — CID 67466126

IUPAC2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H34FN5O4S/c1-16-15-32(23-4-3-20(11-21(23)28)38(2,36)37)7-8-33(16)26-29-6-5-22(30-26)25(34)31-24-18-9-17-10-19(24)14-27(35,12-17)13-18/h3-6,11,16-19,24,35H,7-10,12-15H2,1-2H3,(H,31,34)/t16-,17?,18?,19?,24?,27?/m1/s1
InChIKeySSKKTEYBWOVEET-REKAHOPZSA-N
MW543.67 g/mol
LogP2.40
Rot. Bonds5

About 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (PubChem CID 67466126) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
PubChem CID67466126
Molecular FormulaC27H34FN5O4S
Molecular Weight543.67 g/mol
Exact Mass543.23
IUPAC Name2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H34FN5O4S/c1-16-15-32(23-4-3-20(11-21(23)28)38(2,36)37)7-8-33(16)26-29-6-5-22(30-26)25(34)31-24-18-9-17-10-19(24)14-27(35,12-17)13-18/h3-6,11,16-19,24,35H,7-10,12-15H2,1-2H3,(H,31,34)/t16-,17?,18?,19?,24?,27?/m1/s1
InChIKeySSKKTEYBWOVEET-REKAHOPZSA-N
XLogP2.40
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (CID 67466126) is 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The InChIKey is SSKKTEYBWOVEET-REKAHOPZSA-N. The full InChI is InChI=1S/C27H34FN5O4S/c1-16-15-32(23-4-3-20(11-21(23)28)38(2,36)37)7-8-33(16)26-29-6-5-22(30-26)25(34)31-24-18-9-17-10-19(24)14-27(35,12-17)13-18/h3-6,11,16-19,24,35H,7-10,12-15H2,1-2H3,(H,31,34)/t16-,17?,18?,19?,24?,27?/m1/s1.
What are the key properties of 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67466126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).