N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide

C33H28N8O2 — CID 170672756

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)c5ccccc5)cccc4C3=O)cccc12
InChIInChI=1S/C33H28N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h4-17,34H,18H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyICAUUUWOCWZUSL-UHFFFAOYSA-N
MW568.64 g/mol
LogP6.13
Rot. Bonds6

About N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide (PubChem CID 170672756) has the molecular formula C33H28N8O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide
PubChem CID170672756
Molecular FormulaC33H28N8O2
Molecular Weight568.64 g/mol
Exact Mass568.23
IUPAC NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)c5ccccc5)cccc4C3=O)cccc12
InChIInChI=1S/C33H28N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h4-17,34H,18H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyICAUUUWOCWZUSL-UHFFFAOYSA-N
XLogP6.13
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide?
The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide (CID 170672756) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide.
What is the SMILES notation for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide?
The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)c5ccccc5)cccc4C3=O)cccc12.
What is the InChIKey of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide?
The InChIKey is ICAUUUWOCWZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8O2/c1-19-16-35-33(37-28-15-20(2)40(3)39-28)38-29(19)24-17-34-30-22(24)11-8-14-27(30)41-18-25-23(32(41)43)12-7-13-26(25)36-31(42)21-9-5-4-6-10-21/h4-17,34H,18H2,1-3H3,(H,36,42)(H,35,37,38,39).
What are the key properties of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide?
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide has a molecular weight of 568.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzamide is sourced from PubChem (CID 170672756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).