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

C20H32FN5O — CID 69157674

IUPAC7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@H](N)[C@H]1CN(c2ccc3c(c2C)N(C2CC2)CN(N)C3)C[C@H]1F
InChIInChI=1S/C20H32FN5O/c1-3-27-11-18(22)16-9-24(10-17(16)21)19-7-4-14-8-25(23)12-26(15-5-6-15)20(14)13(19)2/h4,7,15-18H,3,5-6,8-12,22-23H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyAGDNSQLTXGWLJR-KSZLIROESA-N
MW377.51 g/mol
LogP1.75
Rot. Bonds6

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

7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 69157674) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID69157674
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC Name7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCCOC[C@H](N)[C@H]1CN(c2ccc3c(c2C)N(C2CC2)CN(N)C3)C[C@H]1F
InChIInChI=1S/C20H32FN5O/c1-3-27-11-18(22)16-9-24(10-17(16)21)19-7-4-14-8-25(23)12-26(15-5-6-15)20(14)13(19)2/h4,7,15-18H,3,5-6,8-12,22-23H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyAGDNSQLTXGWLJR-KSZLIROESA-N
XLogP1.75
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine (CID 69157674) is 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine is CCOC[C@H](N)[C@H]1CN(c2ccc3c(c2C)N(C2CC2)CN(N)C3)C[C@H]1F.
What is the InChIKey of 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is AGDNSQLTXGWLJR-KSZLIROESA-N. The full InChI is InChI=1S/C20H32FN5O/c1-3-27-11-18(22)16-9-24(10-17(16)21)19-7-4-14-8-25(23)12-26(15-5-6-15)20(14)13(19)2/h4,7,15-18H,3,5-6,8-12,22-23H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 377.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-3-[(1R)-1-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 69157674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).