4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

C31H25ClN8O — CID 170672806

IUPAC4-(6-chloro-3-pyridinyl)-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(Cl)nc4)C3=O)cccc12
InChIInChI=1S/C31H25ClN8O/c1-17-13-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-26(32)33-14-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38)
InChIKeyGGZJBAVSMGKDKP-UHFFFAOYSA-N
MW561.05 g/mol
LogP6.59
Rot. Bonds5

About 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672806) has the molecular formula C31H25ClN8O and a molecular weight of 561.05 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170672806
Molecular FormulaC31H25ClN8O
Molecular Weight561.05 g/mol
Exact Mass560.18
IUPAC Name4-(6-chloro-3-pyridinyl)-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(Cl)nc4)C3=O)cccc12
InChIInChI=1S/C31H25ClN8O/c1-17-13-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-26(32)33-14-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38)
InChIKeyGGZJBAVSMGKDKP-UHFFFAOYSA-N
XLogP6.59
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672806) is 4-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-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-(6-chloro-3-pyridinyl)-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(Cl)nc4)C3=O)cccc12.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is GGZJBAVSMGKDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN8O/c1-17-13-35-31(36-27-12-18(2)39(3)38-27)37-28(17)23-15-34-29-21(23)7-5-9-25(29)40-16-24-20(6-4-8-22(24)30(40)41)19-10-11-26(32)33-14-19/h4-15,34H,16H2,1-3H3,(H,35,36,37,38).
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-(6-chloro-3-pyridinyl)-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 561.05 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-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 170672806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).