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

C32H28N8O2 — CID 170715406

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccncc4CO)C3=O)cccc12
InChIInChI=1S/C32H28N8O2/c1-18-13-35-32(36-28-12-19(2)39(3)38-28)37-29(18)25-15-34-30-23(25)7-5-9-27(30)40-16-26-22(6-4-8-24(26)31(40)42)21-10-11-33-14-20(21)17-41/h4-15,34,41H,16-17H2,1-3H3,(H,35,36,37,38)
InChIKeyGZILARVHIICWHA-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.43
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one (PubChem CID 170715406) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one
PubChem CID170715406
Molecular FormulaC32H28N8O2
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccncc4CO)C3=O)cccc12
InChIInChI=1S/C32H28N8O2/c1-18-13-35-32(36-28-12-19(2)39(3)38-28)37-29(18)25-15-34-30-23(25)7-5-9-27(30)40-16-26-22(6-4-8-24(26)31(40)42)21-10-11-33-14-20(21)17-41/h4-15,34,41H,16-17H2,1-3H3,(H,35,36,37,38)
InChIKeyGZILARVHIICWHA-UHFFFAOYSA-N
XLogP5.43
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-[3-(hydroxymethyl)-4-pyridinyl]-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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one (CID 170715406) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-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-[3-(hydroxymethyl)-4-pyridinyl]-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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccncc4CO)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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one?
The InChIKey is GZILARVHIICWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-18-13-35-32(36-28-12-19(2)39(3)38-28)37-29(18)25-15-34-30-23(25)7-5-9-27(30)40-16-26-22(6-4-8-24(26)31(40)42)21-10-11-33-14-20(21)17-41/h4-15,34,41H,16-17H2,1-3H3,(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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one has a molecular weight of 556.63 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-(hydroxymethyl)-4-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 170715406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).