N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide

C31H34N10O3 — CID 68593483

IUPACN-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide
SMILESNCc1cn2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3CCCC(NC(=O)c4cc5ccccc5[nH]4)C3)nc2n1
InChIInChI=1S/C31H34N10O3/c32-17-24-19-41-30(34-22-9-7-20(8-10-22)28(43)39-12-14-44-15-13-39)37-29(38-31(41)35-24)40-11-3-5-23(18-40)33-27(42)26-16-21-4-1-2-6-25(21)36-26/h1-2,4,6-10,16,19,23,36H,3,5,11-15,17-18,32H2,(H,33,42)(H,34,35,37,38)
InChIKeyQXABWNJGBUUWNM-UHFFFAOYSA-N
MW594.68 g/mol
LogP2.68
Rot. Bonds7

About N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide

N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 68593483) has the molecular formula C31H34N10O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide
PubChem CID68593483
Molecular FormulaC31H34N10O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC NameN-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide
SMILESNCc1cn2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3CCCC(NC(=O)c4cc5ccccc5[nH]4)C3)nc2n1
InChIInChI=1S/C31H34N10O3/c32-17-24-19-41-30(34-22-9-7-20(8-10-22)28(43)39-12-14-44-15-13-39)37-29(38-31(41)35-24)40-11-3-5-23(18-40)33-27(42)26-16-21-4-1-2-6-25(21)36-26/h1-2,4,6-10,16,19,23,36H,3,5,11-15,17-18,32H2,(H,33,42)(H,34,35,37,38)
InChIKeyQXABWNJGBUUWNM-UHFFFAOYSA-N
XLogP2.68
TPSA158.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide (CID 68593483) is N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide is NCc1cn2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3CCCC(NC(=O)c4cc5ccccc5[nH]4)C3)nc2n1.
What is the InChIKey of N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is QXABWNJGBUUWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O3/c32-17-24-19-41-30(34-22-9-7-20(8-10-22)28(43)39-12-14-44-15-13-39)37-29(38-31(41)35-24)40-11-3-5-23(18-40)33-27(42)26-16-21-4-1-2-6-25(21)36-26/h1-2,4,6-10,16,19,23,36H,3,5,11-15,17-18,32H2,(H,33,42)(H,34,35,37,38).
What are the key properties of N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide?
N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 68593483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).