1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea

C32H29N9O2S — CID 123970027

IUPAC1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CC(c1nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c13)C=C2
InChIInChI=1S/C32H29N9O2S/c1-17-7-4-5-10-23(17)41-21(13-19-9-6-8-18(2)25(19)30(41)42)15-40-29-26(28(33)35-16-36-29)27(39-40)20-11-12-22-24(14-20)44-32(37-22)38-31(43)34-3/h4-13,16,20H,14-15H2,1-3H3,(H2,33,35,36)(H2,34,37,38,43)
InChIKeyCCFCSIFGIRBZBP-UHFFFAOYSA-N
MW603.71 g/mol
LogP4.94
Rot. Bonds5

About 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea

1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea (PubChem CID 123970027) has the molecular formula C32H29N9O2S and a molecular weight of 603.71 g/mol. Its IUPAC name is 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea
PubChem CID123970027
Molecular FormulaC32H29N9O2S
Molecular Weight603.71 g/mol
Exact Mass603.22
IUPAC Name1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CC(c1nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c13)C=C2
InChIInChI=1S/C32H29N9O2S/c1-17-7-4-5-10-23(17)41-21(13-19-9-6-8-18(2)25(19)30(41)42)15-40-29-26(28(33)35-16-36-29)27(39-40)20-11-12-22-24(14-20)44-32(37-22)38-31(43)34-3/h4-13,16,20H,14-15H2,1-3H3,(H2,33,35,36)(H2,34,37,38,43)
InChIKeyCCFCSIFGIRBZBP-UHFFFAOYSA-N
XLogP4.94
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea?
The IUPAC name of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea (CID 123970027) is 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea?
The canonical SMILES for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea is CNC(=O)Nc1nc2c(s1)CC(c1nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c13)C=C2.
What is the InChIKey of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea?
The InChIKey is CCFCSIFGIRBZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9O2S/c1-17-7-4-5-10-23(17)41-21(13-19-9-6-8-18(2)25(19)30(41)42)15-40-29-26(28(33)35-16-36-29)27(39-40)20-11-12-22-24(14-20)44-32(37-22)38-31(43)34-3/h4-13,16,20H,14-15H2,1-3H3,(H2,33,35,36)(H2,34,37,38,43).
What are the key properties of 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea?
1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea has a molecular weight of 603.71 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-6,7-dihydro-1,3-benzothiazol-2-yl]-3-methylurea is sourced from PubChem (CID 123970027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).