N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H36N6O4 — CID 142501633

IUPACN-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC=Cn2ncc(C(=O)Nc3cc4c(cc3N3CC5C(C3)C5C3COC3)C(=O)N(CCC(C)(C)O)C4)c21
InChIInChI=1S/C29H36N6O4/c1-29(2,38)5-8-33-12-17-9-23(31-26(36)20-11-30-35-7-4-6-32(3)27(20)35)24(10-19(17)28(33)37)34-13-21-22(14-34)25(21)18-15-39-16-18/h4,7,9-11,18,21-22,25,38H,5-6,8,12-16H2,1-3H3,(H,31,36)
InChIKeyQNTGVIVLZQMUJD-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.50
Rot. Bonds7

About N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142501633) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID142501633
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC NameN-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC=Cn2ncc(C(=O)Nc3cc4c(cc3N3CC5C(C3)C5C3COC3)C(=O)N(CCC(C)(C)O)C4)c21
InChIInChI=1S/C29H36N6O4/c1-29(2,38)5-8-33-12-17-9-23(31-26(36)20-11-30-35-7-4-6-32(3)27(20)35)24(10-19(17)28(33)37)34-13-21-22(14-34)25(21)18-15-39-16-18/h4,7,9-11,18,21-22,25,38H,5-6,8,12-16H2,1-3H3,(H,31,36)
InChIKeyQNTGVIVLZQMUJD-UHFFFAOYSA-N
XLogP2.50
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142501633) is N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC=Cn2ncc(C(=O)Nc3cc4c(cc3N3CC5C(C3)C5C3COC3)C(=O)N(CCC(C)(C)O)C4)c21.
What is the InChIKey of N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QNTGVIVLZQMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-29(2,38)5-8-33-12-17-9-23(31-26(36)20-11-30-35-7-4-6-32(3)27(20)35)24(10-19(17)28(33)37)34-13-21-22(14-34)25(21)18-15-39-16-18/h4,7,9-11,18,21-22,25,38H,5-6,8,12-16H2,1-3H3,(H,31,36).
What are the key properties of N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxy-3-methylbutyl)-6-[6-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3H-isoindol-5-yl]-4-methyl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142501633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).