benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate

C29H34N8O2 — CID 70953961

IUPACbenzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCc1cccc2c1NC(c1nc(C3CCC(CNC(=O)OCc4ccccc4)CC3)n3nc(N)nc(N)c13)C2
InChIInChI=1S/C29H34N8O2/c1-17-6-5-9-21-14-22(33-23(17)21)24-25-26(30)35-28(31)36-37(25)27(34-24)20-12-10-18(11-13-20)15-32-29(38)39-16-19-7-3-2-4-8-19/h2-9,18,20,22,33H,10-16H2,1H3,(H,32,38)(H4,30,31,35,36)
InChIKeyQDXBXXKIYOLEHV-UHFFFAOYSA-N
MW526.65 g/mol
LogP4.51
Rot. Bonds6

About benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate

benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate (PubChem CID 70953961) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate
PubChem CID70953961
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Namebenzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate
SMILESCc1cccc2c1NC(c1nc(C3CCC(CNC(=O)OCc4ccccc4)CC3)n3nc(N)nc(N)c13)C2
InChIInChI=1S/C29H34N8O2/c1-17-6-5-9-21-14-22(33-23(17)21)24-25-26(30)35-28(31)36-37(25)27(34-24)20-12-10-18(11-13-20)15-32-29(38)39-16-19-7-3-2-4-8-19/h2-9,18,20,22,33H,10-16H2,1H3,(H,32,38)(H4,30,31,35,36)
InChIKeyQDXBXXKIYOLEHV-UHFFFAOYSA-N
XLogP4.51
TPSA145.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate (CID 70953961) is benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate is Cc1cccc2c1NC(c1nc(C3CCC(CNC(=O)OCc4ccccc4)CC3)n3nc(N)nc(N)c13)C2.
What is the InChIKey of benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate?
The InChIKey is QDXBXXKIYOLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-17-6-5-9-21-14-22(33-23(17)21)24-25-26(30)35-28(31)36-37(25)27(34-24)20-12-10-18(11-13-20)15-32-29(38)39-16-19-7-3-2-4-8-19/h2-9,18,20,22,33H,10-16H2,1H3,(H,32,38)(H4,30,31,35,36).
What are the key properties of benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate?
benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate has a molecular weight of 526.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[2,4-diamino-5-(7-methyl-2,3-dihydro-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 70953961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).