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

C33H32N8O3 — CID 170672977

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-oxocyclohexane-1-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCC(=O)CC5)cccc4C3=O)cccc12
InChIInChI=1S/C33H32N8O3/c1-18-15-35-33(37-28-14-19(2)40(3)39-28)38-29(18)24-16-34-30-22(24)6-5-9-27(30)41-17-25-23(32(41)44)7-4-8-26(25)36-31(43)20-10-12-21(42)13-11-20/h4-9,14-16,20,34H,10-13,17H2,1-3H3,(H,36,43)(H,35,37,38,39)
InChIKeyWPBVRNYKHXFWOW-UHFFFAOYSA-N
MW588.67 g/mol
LogP5.58
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]-4-oxocyclohexane-1-carboxamide

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-oxocyclohexane-1-carboxamide (PubChem CID 170672977) has the molecular formula C33H32N8O3 and a molecular weight of 588.67 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]-4-oxocyclohexane-1-carboxamide.

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]-4-oxocyclohexane-1-carboxamide
PubChem CID170672977
Molecular FormulaC33H32N8O3
Molecular Weight588.67 g/mol
Exact Mass588.26
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]-4-oxocyclohexane-1-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCC(=O)CC5)cccc4C3=O)cccc12
InChIInChI=1S/C33H32N8O3/c1-18-15-35-33(37-28-14-19(2)40(3)39-28)38-29(18)24-16-34-30-22(24)6-5-9-27(30)41-17-25-23(32(41)44)7-4-8-26(25)36-31(43)20-10-12-21(42)13-11-20/h4-9,14-16,20,34H,10-13,17H2,1-3H3,(H,36,43)(H,35,37,38,39)
InChIKeyWPBVRNYKHXFWOW-UHFFFAOYSA-N
XLogP5.58
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-4-oxocyclohexane-1-carboxamide 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]-4-oxocyclohexane-1-carboxamide?
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]-4-oxocyclohexane-1-carboxamide (CID 170672977) 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]-4-oxocyclohexane-1-carboxamide.
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]-4-oxocyclohexane-1-carboxamide?
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]-4-oxocyclohexane-1-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCC(=O)CC5)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]-4-oxocyclohexane-1-carboxamide?
The InChIKey is WPBVRNYKHXFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O3/c1-18-15-35-33(37-28-14-19(2)40(3)39-28)38-29(18)24-16-34-30-22(24)6-5-9-27(30)41-17-25-23(32(41)44)7-4-8-26(25)36-31(43)20-10-12-21(42)13-11-20/h4-9,14-16,20,34H,10-13,17H2,1-3H3,(H,36,43)(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]-4-oxocyclohexane-1-carboxamide?
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-oxocyclohexane-1-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 170672977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).