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

C32H28N8O — CID 170672825

IUPAC4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N)cc4)C3=O)cccc12
InChIInChI=1S/C32H28N8O/c1-18-15-35-32(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-23(25)7-5-9-27(30)40-17-26-22(6-4-8-24(26)31(40)41)20-10-12-21(33)13-11-20/h4-16,34H,17,33H2,1-3H3,(H,35,36,37,38)
InChIKeyCJQIWPACMDVFEG-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.13
Rot. Bonds5

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

4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672825) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170672825
Molecular FormulaC32H28N8O
Molecular Weight540.63 g/mol
Exact Mass540.24
IUPAC Name4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N)cc4)C3=O)cccc12
InChIInChI=1S/C32H28N8O/c1-18-15-35-32(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-23(25)7-5-9-27(30)40-17-26-22(6-4-8-24(26)31(40)41)20-10-12-21(33)13-11-20/h4-16,34H,17,33H2,1-3H3,(H,35,36,37,38)
InChIKeyCJQIWPACMDVFEG-UHFFFAOYSA-N
XLogP6.13
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The IUPAC name of 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672825) is 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N)cc4)C3=O)cccc12.
What is the InChIKey of 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is CJQIWPACMDVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c1-18-15-35-32(36-28-14-19(2)39(3)38-28)37-29(18)25-16-34-30-23(25)7-5-9-27(30)40-17-26-22(6-4-8-24(26)31(40)41)20-10-12-21(33)13-11-20/h4-16,34H,17,33H2,1-3H3,(H,35,36,37,38).
What are the key properties of 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one has a molecular weight of 540.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).