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

C25H34FN5O — CID 67013668

IUPAC7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C25H34FN5O/c1-16-11-29(13-21(16)23(27)14-32-20-6-4-3-5-7-20)25-17(2)24-18(10-22(25)26)12-30(28)15-31(24)19-8-9-19/h3-7,10,16,19,21,23H,8-9,11-15,27-28H2,1-2H3/t16-,21+,23+/m1/s1
InChIKeyAKXQFZIRLAKBHQ-HNKPZJSLSA-N
MW439.58 g/mol
LogP3.23
Rot. Bonds6

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

7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 67013668) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID67013668
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C25H34FN5O/c1-16-11-29(13-21(16)23(27)14-32-20-6-4-3-5-7-20)25-17(2)24-18(10-22(25)26)12-30(28)15-31(24)19-8-9-19/h3-7,10,16,19,21,23H,8-9,11-15,27-28H2,1-2H3/t16-,21+,23+/m1/s1
InChIKeyAKXQFZIRLAKBHQ-HNKPZJSLSA-N
XLogP3.23
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.23
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-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 67013668) is 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](C)C2)c(F)cc2c1N(C1CC1)CN(N)C2.
What is the InChIKey of 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is AKXQFZIRLAKBHQ-HNKPZJSLSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-16-11-29(13-21(16)23(27)14-32-20-6-4-3-5-7-20)25-17(2)24-18(10-22(25)26)12-30(28)15-31(24)19-8-9-19/h3-7,10,16,19,21,23H,8-9,11-15,27-28H2,1-2H3/t16-,21+,23+/m1/s1.
What are the key properties of 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 439.58 g/mol, XLogP of 3.23, 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-phenoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 67013668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).