4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C27H30N6O — CID 118724815

IUPAC4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1
InChIInChI=1S/C27H30N6O/c28-26(34)20-8-6-19(7-9-20)17-31-27-32-24(21-10-11-23-22(14-21)12-13-29-23)15-25(33-27)30-16-18-4-2-1-3-5-18/h1-5,10-15,19-20,29H,6-9,16-17H2,(H2,28,34)(H2,30,31,32,33)
InChIKeyLJIJDHSXMUSZQW-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.94
Rot. Bonds8

About 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724815) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724815
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1
InChIInChI=1S/C27H30N6O/c28-26(34)20-8-6-19(7-9-20)17-31-27-32-24(21-10-11-23-22(14-21)12-13-29-23)15-25(33-27)30-16-18-4-2-1-3-5-18/h1-5,10-15,19-20,29H,6-9,16-17H2,(H2,28,34)(H2,30,31,32,33)
InChIKeyLJIJDHSXMUSZQW-UHFFFAOYSA-N
XLogP4.94
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

Thz1
CID 73602827
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
Y-33075
CID 9810884
Y-39983
CID 11507964
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24812717
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740
Aminoquinazoline, 20
CID 24863670
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
N-[4-[6-(adamantane-1-carbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]adamantane-1-carboxamide
CID 10325245

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724815) is 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LJIJDHSXMUSZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c28-26(34)20-8-6-19(7-9-20)17-31-27-32-24(21-10-11-23-22(14-21)12-13-29-23)15-25(33-27)30-16-18-4-2-1-3-5-18/h1-5,10-15,19-20,29H,6-9,16-17H2,(H2,28,34)(H2,30,31,32,33).
What are the key properties of 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-(1H-indol-5-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).