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

C20H31F2N5O — CID 139960181

IUPAC7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1F
InChIInChI=1S/C20H31F2N5O/c1-3-28-10-18(23)15-8-25(9-17(15)22)20-12(2)19-13(6-16(20)21)7-26(24)11-27(19)14-4-5-14/h6,14-15,17-18H,3-5,7-11,23-24H2,1-2H3/t15-,17-,18+/m0/s1
InChIKeyDEMZXFRPVGHZJO-RYQLBKOJSA-N
MW395.50 g/mol
LogP1.89
Rot. Bonds6

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

7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 139960181) has the molecular formula C20H31F2N5O and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID139960181
Molecular FormulaC20H31F2N5O
Molecular Weight395.50 g/mol
Exact Mass395.25
IUPAC Name7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1F
InChIInChI=1S/C20H31F2N5O/c1-3-28-10-18(23)15-8-25(9-17(15)22)20-12(2)19-13(6-16(20)21)7-26(24)11-27(19)14-4-5-14/h6,14-15,17-18H,3-5,7-11,23-24H2,1-2H3/t15-,17-,18+/m0/s1
InChIKeyDEMZXFRPVGHZJO-RYQLBKOJSA-N
XLogP1.89
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 139960181) is 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is CCOC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1F.
What is the InChIKey of 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is DEMZXFRPVGHZJO-RYQLBKOJSA-N. The full InChI is InChI=1S/C20H31F2N5O/c1-3-28-10-18(23)15-8-25(9-17(15)22)20-12(2)19-13(6-16(20)21)7-26(24)11-27(19)14-4-5-14/h6,14-15,17-18H,3-5,7-11,23-24H2,1-2H3/t15-,17-,18+/m0/s1.
What are the key properties of 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 395.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-[(1S)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 139960181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).