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

C24H31F2N5O — CID 67012870

IUPAC7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C24H31F2N5O/c1-15-23-16(10-30(28)14-31(23)17-7-8-17)9-20(25)24(15)29-11-19(21(26)12-29)22(27)13-32-18-5-3-2-4-6-18/h2-6,9,17,19,21-22H,7-8,10-14,27-28H2,1H3/t19-,21+,22-/m0/s1
InChIKeyPIMLIIDODDXOPD-NNWRFLSQSA-N
MW443.54 g/mol
LogP2.93
Rot. Bonds6

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

7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 67012870) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID67012870
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Name7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C24H31F2N5O/c1-15-23-16(10-30(28)14-31(23)17-7-8-17)9-20(25)24(15)29-11-19(21(26)12-29)22(27)13-32-18-5-3-2-4-6-18/h2-6,9,17,19,21-22H,7-8,10-14,27-28H2,1H3/t19-,21+,22-/m0/s1
InChIKeyPIMLIIDODDXOPD-NNWRFLSQSA-N
XLogP2.93
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.93
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 67012870) is 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c1N(C1CC1)CN(N)C2.
What is the InChIKey of 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is PIMLIIDODDXOPD-NNWRFLSQSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-15-23-16(10-30(28)14-31(23)17-7-8-17)9-20(25)24(15)29-11-19(21(26)12-29)22(27)13-32-18-5-3-2-4-6-18/h2-6,9,17,19,21-22H,7-8,10-14,27-28H2,1H3/t19-,21+,22-/m0/s1.
What are the key properties of 7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 443.54 g/mol, XLogP of 2.93, 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-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 67012870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).