3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C32H30N6O2S — CID 67104325

IUPAC3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3nc(C)sc3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1
InChIInChI=1S/C32H30N6O2S/c1-20-34-29(22-6-4-8-25(16-22)35-31(39)23-7-5-9-27(18-23)40-3)30(41-20)28-12-14-33-32(37-28)36-26-11-10-21-13-15-38(2)19-24(21)17-26/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,35,39)(H,33,36,37)
InChIKeyJVMNWTCPVSOBDI-UHFFFAOYSA-N
MW562.70 g/mol
LogP6.57
Rot. Bonds7

About 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 67104325) has the molecular formula C32H30N6O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID67104325
Molecular FormulaC32H30N6O2S
Molecular Weight562.70 g/mol
Exact Mass562.22
IUPAC Name3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(-c3nc(C)sc3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1
InChIInChI=1S/C32H30N6O2S/c1-20-34-29(22-6-4-8-25(16-22)35-31(39)23-7-5-9-27(18-23)40-3)30(41-20)28-12-14-33-32(37-28)36-26-11-10-21-13-15-38(2)19-24(21)17-26/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,35,39)(H,33,36,37)
InChIKeyJVMNWTCPVSOBDI-UHFFFAOYSA-N
XLogP6.57
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 67104325) is 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is COc1cccc(C(=O)Nc2cccc(-c3nc(C)sc3-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)c2)c1.
What is the InChIKey of 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is JVMNWTCPVSOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2S/c1-20-34-29(22-6-4-8-25(16-22)35-31(39)23-7-5-9-27(18-23)40-3)30(41-20)28-12-14-33-32(37-28)36-26-11-10-21-13-15-38(2)19-24(21)17-26/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,35,39)(H,33,36,37).
What are the key properties of 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 562.70 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[2-methyl-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 67104325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).