3-methyl-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]thiophene-2-carboxamide

C33H29N7OS — CID 52934529

IUPAC3-methyl-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]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)c1
InChIInChI=1S/C33H29N7OS/c1-21-13-17-42-31(21)32(41)35-25-7-5-6-23(18-25)29-30(40-15-4-3-8-28(40)38-29)27-11-14-34-33(37-27)36-26-10-9-22-12-16-39(2)20-24(22)19-26/h3-11,13-15,17-19H,12,16,20H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyJXUXJMFDADWDCT-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.81
Rot. Bonds6

About 3-methyl-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]thiophene-2-carboxamide

3-methyl-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]thiophene-2-carboxamide (PubChem CID 52934529) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 3-methyl-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]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-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]thiophene-2-carboxamide
PubChem CID52934529
Molecular FormulaC33H29N7OS
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC Name3-methyl-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]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)c1
InChIInChI=1S/C33H29N7OS/c1-21-13-17-42-31(21)32(41)35-25-7-5-6-23(18-25)29-30(40-15-4-3-8-28(40)38-29)27-11-14-34-33(37-27)36-26-10-9-22-12-16-39(2)20-24(22)19-26/h3-11,13-15,17-19H,12,16,20H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyJXUXJMFDADWDCT-UHFFFAOYSA-N
XLogP6.81
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-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]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-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]thiophene-2-carboxamide (CID 52934529) is 3-methyl-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]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-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]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-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]thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)c1.
What is the InChIKey of 3-methyl-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]thiophene-2-carboxamide?
The InChIKey is JXUXJMFDADWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-21-13-17-42-31(21)32(41)35-25-7-5-6-23(18-25)29-30(40-15-4-3-8-28(40)38-29)27-11-14-34-33(37-27)36-26-10-9-22-12-16-39(2)20-24(22)19-26/h3-11,13-15,17-19H,12,16,20H2,1-2H3,(H,35,41)(H,34,36,37).
What are the key properties of 3-methyl-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]thiophene-2-carboxamide?
3-methyl-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]thiophene-2-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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]thiophene-2-carboxamide is sourced from PubChem (CID 52934529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).