5-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 52934526

IUPAC5-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
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)s1
InChIInChI=1S/C33H29N7OS/c1-21-9-12-28(42-21)32(41)35-25-7-5-6-23(18-25)30-31(40-16-4-3-8-29(40)38-30)27-13-15-34-33(37-27)36-26-11-10-22-14-17-39(2)20-24(22)19-26/h3-13,15-16,18-19H,14,17,20H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyADIPXEWOFWLSRM-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.81
Rot. Bonds6

About 5-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

5-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 52934526) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-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 Name5-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 CID52934526
Molecular FormulaC33H29N7OS
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC Name5-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
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)s1
InChIInChI=1S/C33H29N7OS/c1-21-9-12-28(42-21)32(41)35-25-7-5-6-23(18-25)30-31(40-16-4-3-8-29(40)38-30)27-13-15-34-33(37-27)36-26-11-10-22-14-17-39(2)20-24(22)19-26/h3-13,15-16,18-19H,14,17,20H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyADIPXEWOFWLSRM-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 5-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 5-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 5-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 52934526) is 5-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 5-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 5-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 Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)s1.
What is the InChIKey of 5-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 ADIPXEWOFWLSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-21-9-12-28(42-21)32(41)35-25-7-5-6-23(18-25)30-31(40-16-4-3-8-29(40)38-30)27-13-15-34-33(37-27)36-26-11-10-22-14-17-39(2)20-24(22)19-26/h3-13,15-16,18-19H,14,17,20H2,1-2H3,(H,35,41)(H,34,36,37).
What are the key properties of 5-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?
5-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 5-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 52934526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).