1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea

C31H40N8O — CID 71067095

IUPAC1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea
SMILESCN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)Nc4ccccc4)N23)CC1
InChIInChI=1S/C31H40N8O/c1-36-17-19-38(20-18-36)29-15-7-14-28-35-25(22-37(2)26-13-6-9-23-10-8-16-32-30(23)26)27(39(28)29)21-33-31(40)34-24-11-4-3-5-12-24/h3-5,7-8,10-12,14-16,25-27H,6,9,13,17-22H2,1-2H3,(H2,33,34,40)/t25?,26-,27?/m0/s1
InChIKeyNUCQWCWQCVNYAG-QLLQDVQFSA-N
MW540.72 g/mol
LogP3.32
Rot. Bonds7

About 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea

1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea (PubChem CID 71067095) has the molecular formula C31H40N8O and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea
PubChem CID71067095
Molecular FormulaC31H40N8O
Molecular Weight540.72 g/mol
Exact Mass540.33
IUPAC Name1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea
SMILESCN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)Nc4ccccc4)N23)CC1
InChIInChI=1S/C31H40N8O/c1-36-17-19-38(20-18-36)29-15-7-14-28-35-25(22-37(2)26-13-6-9-23-10-8-16-32-30(23)26)27(39(28)29)21-33-31(40)34-24-11-4-3-5-12-24/h3-5,7-8,10-12,14-16,25-27H,6,9,13,17-22H2,1-2H3,(H2,33,34,40)/t25?,26-,27?/m0/s1
InChIKeyNUCQWCWQCVNYAG-QLLQDVQFSA-N
XLogP3.32
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea
CID 71067071
benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate
CID 71067143
[5-(4-methylpiperazin-1-yl)-2-[[pyridin-4-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methanol
CID 71088892
(8R)-N-methyl-N-[[5-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[1,2-a]pyridin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 71162773
tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 71160232
5-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2H-imidazo[1,2-a]pyridine-3-carbonitrile
CID 143518633
2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile
CID 143518539
N-methyl-N-[[4-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453220
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
(8S)-N-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2,3-dihydroimidazo[1,2-a]pyridin-2-yl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 71160294
N-[[3-chloro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 75276084
(3R)-N-methyl-N-(1-methylpiperidin-4-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 146399128

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea (CID 71067095) is 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea is CN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)Nc4ccccc4)N23)CC1.
What is the InChIKey of 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea?
The InChIKey is NUCQWCWQCVNYAG-QLLQDVQFSA-N. The full InChI is InChI=1S/C31H40N8O/c1-36-17-19-38(20-18-36)29-15-7-14-28-35-25(22-37(2)26-13-6-9-23-10-8-16-32-30(23)26)27(39(28)29)21-33-31(40)34-24-11-4-3-5-12-24/h3-5,7-8,10-12,14-16,25-27H,6,9,13,17-22H2,1-2H3,(H2,33,34,40)/t25?,26-,27?/m0/s1.
What are the key properties of 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea?
1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea has a molecular weight of 540.72 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 71067095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).