2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate

C23H26FN5O3 — CID 174571503

IUPAC2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate
SMILESCC(C)COC(=O)N(N)[C@@]1(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CCCN1
InChIInChI=1S/C23H26FN5O3/c1-14(2)13-32-22(31)29(25)23(10-5-11-26-23)20-17-12-15(24)8-9-18(17)27-21(28-20)16-6-3-4-7-19(16)30/h3-4,6-9,12,14,26,30H,5,10-11,13,25H2,1-2H3/t23-/m1/s1
InChIKeyYVFRWDHYORJNPT-HSZRJFAPSA-N
MW439.49 g/mol
LogP3.65
Rot. Bonds5

About 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate

2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate (PubChem CID 174571503) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate
PubChem CID174571503
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate
SMILESCC(C)COC(=O)N(N)[C@@]1(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CCCN1
InChIInChI=1S/C23H26FN5O3/c1-14(2)13-32-22(31)29(25)23(10-5-11-26-23)20-17-12-15(24)8-9-18(17)27-21(28-20)16-6-3-4-7-19(16)30/h3-4,6-9,12,14,26,30H,5,10-11,13,25H2,1-2H3/t23-/m1/s1
InChIKeyYVFRWDHYORJNPT-HSZRJFAPSA-N
XLogP3.65
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate (CID 174571503) is 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate is CC(C)COC(=O)N(N)[C@@]1(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CCCN1.
What is the InChIKey of 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate?
The InChIKey is YVFRWDHYORJNPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-14(2)13-32-22(31)29(25)23(10-5-11-26-23)20-17-12-15(24)8-9-18(17)27-21(28-20)16-6-3-4-7-19(16)30/h3-4,6-9,12,14,26,30H,5,10-11,13,25H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate?
2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate has a molecular weight of 439.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-amino-N-[(2R)-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-2-yl]carbamate is sourced from PubChem (CID 174571503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).