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

C27H35N5O4S — CID 67464318

IUPACN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H35N5O4S/c1-17-16-31(21-3-5-22(6-4-21)37(2,35)36)9-10-32(17)26-28-8-7-23(29-26)25(33)30-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h3-8,17-20,24,34H,9-16H2,1-2H3,(H,30,33)/t17-,18?,19?,20?,24?,27?/m1/s1
InChIKeyFEGJQPCXQMHGGC-JPAYEOGSSA-N
MW525.68 g/mol
LogP2.26
Rot. Bonds5

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

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67464318) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID67464318
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H35N5O4S/c1-17-16-31(21-3-5-22(6-4-21)37(2,35)36)9-10-32(17)26-28-8-7-23(29-26)25(33)30-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h3-8,17-20,24,34H,9-16H2,1-2H3,(H,30,33)/t17-,18?,19?,20?,24?,27?/m1/s1
InChIKeyFEGJQPCXQMHGGC-JPAYEOGSSA-N
XLogP2.26
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 67463109
2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67466682
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 67466677
N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 67468869
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 67463119
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468551
6-[(2R)-4-[4-(2-aminopropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468039
2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 140613338
N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 67467876
6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 67468478
ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate
CID 140613331

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 67464318) is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is FEGJQPCXQMHGGC-JPAYEOGSSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-17-16-31(21-3-5-22(6-4-21)37(2,35)36)9-10-32(17)26-28-8-7-23(29-26)25(33)30-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h3-8,17-20,24,34H,9-16H2,1-2H3,(H,30,33)/t17-,18?,19?,20?,24?,27?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67464318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).