7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine

C20H31F2N5O2 — CID 67012661

IUPAC7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOCC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2OC)N(C2CC2)CN(N)C3)C[C@@H]1F
InChIInChI=1S/C20H31F2N5O2/c1-28-6-5-17(23)14-9-25(10-16(14)22)19-15(21)7-12-8-26(24)11-27(13-3-4-13)18(12)20(19)29-2/h7,13-14,16-17H,3-6,8-11,23-24H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyXADLLZQMQCRWNR-BHYGNILZSA-N
MW411.50 g/mol
LogP1.59
Rot. Bonds7

About 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine

7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (PubChem CID 67012661) has the molecular formula C20H31F2N5O2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
PubChem CID67012661
Molecular FormulaC20H31F2N5O2
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOCC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2OC)N(C2CC2)CN(N)C3)C[C@@H]1F
InChIInChI=1S/C20H31F2N5O2/c1-28-6-5-17(23)14-9-25(10-16(14)22)19-15(21)7-12-8-26(24)11-27(13-3-4-13)18(12)20(19)29-2/h7,13-14,16-17H,3-6,8-11,23-24H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyXADLLZQMQCRWNR-BHYGNILZSA-N
XLogP1.59
TPSA80.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine 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 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (CID 67012661) is 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is COCC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2OC)N(C2CC2)CN(N)C3)C[C@@H]1F.
What is the InChIKey of 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The InChIKey is XADLLZQMQCRWNR-BHYGNILZSA-N. The full InChI is InChI=1S/C20H31F2N5O2/c1-28-6-5-17(23)14-9-25(10-16(14)22)19-15(21)7-12-8-26(24)11-27(13-3-4-13)18(12)20(19)29-2/h7,13-14,16-17H,3-6,8-11,23-24H2,1-2H3/t14-,16-,17+/m0/s1.
What are the key properties of 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine has a molecular weight of 411.50 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-[(1R)-1-amino-3-methoxypropyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 67012661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).