4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide

C26H31N5O3S — CID 118724781

IUPAC4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H31N5O3S/c1-35(33,34)31-25(32)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyGPMXVZNIDVKQNM-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.05
Rot. Bonds9

About 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide (PubChem CID 118724781) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide
PubChem CID118724781
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H31N5O3S/c1-35(33,34)31-25(32)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeyGPMXVZNIDVKQNM-UHFFFAOYSA-N
XLogP4.05
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide (CID 118724781) is 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide is CS(=O)(=O)NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide?
The InChIKey is GPMXVZNIDVKQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-35(33,34)31-25(32)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 118724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).