2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

C27H33F2N5O4S — CID 67464776

IUPAC2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2c(F)cc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H33F2N5O4S/c1-15-14-33(24-20(28)9-19(10-21(24)29)39(2,37)38)5-6-34(15)26-30-4-3-22(31-26)25(35)32-23-17-7-16-8-18(23)13-27(36,11-16)12-17/h3-4,9-10,15-18,23,36H,5-8,11-14H2,1-2H3,(H,32,35)/t15-,16?,17?,18?,23?,27?/m1/s1
InChIKeyLFAGEAAWGYTYLL-USCKZAIJSA-N
MW561.66 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (PubChem CID 67464776) has the molecular formula C27H33F2N5O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
PubChem CID67464776
Molecular FormulaC27H33F2N5O4S
Molecular Weight561.66 g/mol
Exact Mass561.22
IUPAC Name2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2c(F)cc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H33F2N5O4S/c1-15-14-33(24-20(28)9-19(10-21(24)29)39(2,37)38)5-6-34(15)26-30-4-3-22(31-26)25(35)32-23-17-7-16-8-18(23)13-27(36,11-16)12-17/h3-4,9-10,15-18,23,36H,5-8,11-14H2,1-2H3,(H,32,35)/t15-,16?,17?,18?,23?,27?/m1/s1
InChIKeyLFAGEAAWGYTYLL-USCKZAIJSA-N
XLogP2.54
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (CID 67464776) is 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is C[C@@H]1CN(c2c(F)cc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The InChIKey is LFAGEAAWGYTYLL-USCKZAIJSA-N. The full InChI is InChI=1S/C27H33F2N5O4S/c1-15-14-33(24-20(28)9-19(10-21(24)29)39(2,37)38)5-6-34(15)26-30-4-3-22(31-26)25(35)32-23-17-7-16-8-18(23)13-27(36,11-16)12-17/h3-4,9-10,15-18,23,36H,5-8,11-14H2,1-2H3,(H,32,35)/t15-,16?,17?,18?,23?,27?/m1/s1.
What are the key properties of 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2,6-difluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67464776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).