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

C23H30FN5O3S — CID 67467876

IUPACN-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C23H30FN5O3S/c1-16-15-28(21-9-8-18(14-19(21)24)33(2,31)32)12-13-29(16)23-25-11-10-20(27-23)22(30)26-17-6-4-3-5-7-17/h8-11,14,16-17H,3-7,12-13,15H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyOXJQBYFUTAGWCA-MRXNPFEDSA-N
MW475.59 g/mol
LogP2.80
Rot. Bonds5

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

N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67467876) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID67467876
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC NameN-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C23H30FN5O3S/c1-16-15-28(21-9-8-18(14-19(21)24)33(2,31)32)12-13-29(16)23-25-11-10-20(27-23)22(30)26-17-6-4-3-5-7-17/h8-11,14,16-17H,3-7,12-13,15H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyOXJQBYFUTAGWCA-MRXNPFEDSA-N
XLogP2.80
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (CID 67467876) is N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2CCCCC2)n1.
What is the InChIKey of N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is OXJQBYFUTAGWCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-16-15-28(21-9-8-18(14-19(21)24)33(2,31)32)12-13-29(16)23-25-11-10-20(27-23)22(30)26-17-6-4-3-5-7-17/h8-11,14,16-17H,3-7,12-13,15H2,1-2H3,(H,26,30)/t16-/m1/s1.
What are the key properties of N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67467876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).