1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide

C26H33N7O — CID 158934881

IUPAC1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)c1nccc(C[C@H](c2cn(C3(C(N)=O)CC3)nn2)C2CCCCC2)n1
InChIInChI=1S/C26H33N7O/c1-32(17-19-8-4-2-5-9-19)25-28-15-12-21(29-25)16-22(20-10-6-3-7-11-20)23-18-33(31-30-23)26(13-14-26)24(27)34/h2,4-5,8-9,12,15,18,20,22H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,27,34)/t22-/m0/s1
InChIKeyILHFISNGHBUDNV-QFIPXVFZSA-N
MW459.60 g/mol
LogP3.59
Rot. Bonds9

About 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide

1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide (PubChem CID 158934881) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide
PubChem CID158934881
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)c1nccc(C[C@H](c2cn(C3(C(N)=O)CC3)nn2)C2CCCCC2)n1
InChIInChI=1S/C26H33N7O/c1-32(17-19-8-4-2-5-9-19)25-28-15-12-21(29-25)16-22(20-10-6-3-7-11-20)23-18-33(31-30-23)26(13-14-26)24(27)34/h2,4-5,8-9,12,15,18,20,22H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,27,34)/t22-/m0/s1
InChIKeyILHFISNGHBUDNV-QFIPXVFZSA-N
XLogP3.59
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-N-benzyl-4-N-cyclopentyl-2-N-methylpyrimidine-2,4-diamine
CID 112884136
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium
CID 59414120
2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136906340
4-N-benzyl-2-N-cyclohexyl-4-N-methylpyrimidine-2,4-diamine
CID 112884942
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300530
N-[6-[benzyl(methyl)amino]-3-pyridinyl]cyclohexanecarboxamide
CID 113011955
1-[6-[benzyl(propan-2-yl)amino]pyridazin-3-yl]-3-cyclohexylurea
CID 113044481
2-[benzyl(methyl)amino]-N-cyclohexyl-6-methylpyrimidine-4-carboxamide
CID 109322795
2-[benzyl(methyl)amino]-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305096
2-[benzyl(methyl)amino]-N,N-diethylpyrimidine-4-carboxamide
CID 109305008

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide (CID 158934881) is 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide is CN(Cc1ccccc1)c1nccc(C[C@H](c2cn(C3(C(N)=O)CC3)nn2)C2CCCCC2)n1.
What is the InChIKey of 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide?
The InChIKey is ILHFISNGHBUDNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N7O/c1-32(17-19-8-4-2-5-9-19)25-28-15-12-21(29-25)16-22(20-10-6-3-7-11-20)23-18-33(31-30-23)26(13-14-26)24(27)34/h2,4-5,8-9,12,15,18,20,22H,3,6-7,10-11,13-14,16-17H2,1H3,(H2,27,34)/t22-/m0/s1.
What are the key properties of 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide?
1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158934881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).