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

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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).