2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one

C33H29N7O2 — CID 170673029

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(CO)cc4)C3=O)cccc12
InChIInChI=1S/C33H29N7O2/c1-19-15-35-33(36-29-14-20(2)39(3)38-29)37-30(19)26-16-34-31-24(26)7-5-9-28(31)40-17-27-23(6-4-8-25(27)32(40)42)22-12-10-21(18-41)11-13-22/h4-16,34,41H,17-18H2,1-3H3,(H,35,36,37,38)
InChIKeyZYSYEMIOJDPAST-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.04
Rot. Bonds6

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one (PubChem CID 170673029) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one
PubChem CID170673029
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(CO)cc4)C3=O)cccc12
InChIInChI=1S/C33H29N7O2/c1-19-15-35-33(36-29-14-20(2)39(3)38-29)37-30(19)26-16-34-31-24(26)7-5-9-28(31)40-17-27-23(6-4-8-25(27)32(40)42)22-12-10-21(18-41)11-13-22/h4-16,34,41H,17-18H2,1-3H3,(H,35,36,37,38)
InChIKeyZYSYEMIOJDPAST-UHFFFAOYSA-N
XLogP6.04
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one (CID 170673029) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(CO)cc4)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is ZYSYEMIOJDPAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-19-15-35-33(36-29-14-20(2)39(3)38-29)37-30(19)26-16-34-31-24(26)7-5-9-28(31)40-17-27-23(6-4-8-25(27)32(40)42)22-12-10-21(18-41)11-13-22/h4-16,34,41H,17-18H2,1-3H3,(H,35,36,37,38).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 555.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(hydroxymethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170673029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).