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

C32H33N9O2 — CID 170672812

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]piperidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCNC5)cccc4C3=O)cccc12
InChIInChI=1S/C32H33N9O2/c1-18-14-35-32(37-27-13-19(2)40(3)39-27)38-28(18)23-16-34-29-21(23)8-5-11-26(29)41-17-24-22(31(41)43)9-4-10-25(24)36-30(42)20-7-6-12-33-15-20/h4-5,8-11,13-14,16,20,33-34H,6-7,12,15,17H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyRRRAQFPHPDNBEG-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.82
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]piperidine-3-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]piperidine-3-carboxamide (PubChem CID 170672812) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 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]piperidine-3-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]piperidine-3-carboxamide
PubChem CID170672812
Molecular FormulaC32H33N9O2
Molecular Weight575.68 g/mol
Exact Mass575.28
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]piperidine-3-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCNC5)cccc4C3=O)cccc12
InChIInChI=1S/C32H33N9O2/c1-18-14-35-32(37-27-13-19(2)40(3)39-27)38-28(18)23-16-34-29-21(23)8-5-11-26(29)41-17-24-22(31(41)43)9-4-10-25(24)36-30(42)20-7-6-12-33-15-20/h4-5,8-11,13-14,16,20,33-34H,6-7,12,15,17H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyRRRAQFPHPDNBEG-UHFFFAOYSA-N
XLogP4.82
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.82
H-Bond Donors ≤ 54
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]piperidine-3-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]piperidine-3-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]piperidine-3-carboxamide (CID 170672812) 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]piperidine-3-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]piperidine-3-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]piperidine-3-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5CCCNC5)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]piperidine-3-carboxamide?
The InChIKey is RRRAQFPHPDNBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-18-14-35-32(37-27-13-19(2)40(3)39-27)38-28(18)23-16-34-29-21(23)8-5-11-26(29)41-17-24-22(31(41)43)9-4-10-25(24)36-30(42)20-7-6-12-33-15-20/h4-5,8-11,13-14,16,20,33-34H,6-7,12,15,17H2,1-3H3,(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]piperidine-3-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]piperidine-3-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 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]piperidine-3-carboxamide is sourced from PubChem (CID 170672812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).