N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C33H29N7OS — CID 52935422

IUPACN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C33H29N7OS/c1-39-16-13-22-10-11-26(19-24(22)21-39)36-33-34-14-12-28(37-33)32-31(38-29-9-2-3-15-40(29)32)23-6-4-7-25(18-23)35-30(41)20-27-8-5-17-42-27/h2-12,14-15,17-19H,13,16,20-21H2,1H3,(H,35,41)(H,34,36,37)
InChIKeySYZCNEBYUAQJFB-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.43
Rot. Bonds7

About N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52935422) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID52935422
Molecular FormulaC33H29N7OS
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC NameN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C33H29N7OS/c1-39-16-13-22-10-11-26(19-24(22)21-39)36-33-34-14-12-28(37-33)32-31(38-29-9-2-3-15-40(29)32)23-6-4-7-25(18-23)35-30(41)20-27-8-5-17-42-27/h2-12,14-15,17-19H,13,16,20-21H2,1H3,(H,35,41)(H,34,36,37)
InChIKeySYZCNEBYUAQJFB-UHFFFAOYSA-N
XLogP6.43
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52935422) is N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2C1.
What is the InChIKey of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is SYZCNEBYUAQJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-39-16-13-22-10-11-26(19-24(22)21-39)36-33-34-14-12-28(37-33)32-31(38-29-9-2-3-15-40(29)32)23-6-4-7-25(18-23)35-30(41)20-27-8-5-17-42-27/h2-12,14-15,17-19H,13,16,20-21H2,1H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 571.71 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52935422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).