4-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 52934528

IUPAC4-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
SMILESCc1csc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1
InChIInChI=1S/C33H29N7OS/c1-21-16-28(42-20-21)32(41)35-25-7-5-6-23(17-25)30-31(40-14-4-3-8-29(40)38-30)27-11-13-34-33(37-27)36-26-10-9-22-12-15-39(2)19-24(22)18-26/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyPIZVVCFRPPNQTA-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.81
Rot. Bonds6

About 4-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

4-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 52934528) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 4-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 Name4-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 CID52934528
Molecular FormulaC33H29N7OS
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC Name4-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
SMILESCc1csc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1
InChIInChI=1S/C33H29N7OS/c1-21-16-28(42-20-21)32(41)35-25-7-5-6-23(17-25)30-31(40-14-4-3-8-29(40)38-30)27-11-13-34-33(37-27)36-26-10-9-22-12-15-39(2)19-24(22)18-26/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyPIZVVCFRPPNQTA-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 4-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 4-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 4-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 52934528) is 4-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 4-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 4-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 Cc1csc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1.
What is the InChIKey of 4-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 PIZVVCFRPPNQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-21-16-28(42-20-21)32(41)35-25-7-5-6-23(17-25)30-31(40-14-4-3-8-29(40)38-30)27-11-13-34-33(37-27)36-26-10-9-22-12-15-39(2)19-24(22)18-26/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,35,41)(H,34,36,37).
What are the key properties of 4-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?
4-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 4-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 52934528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).