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

C19H29F2N5O — CID 67012992

IUPAC7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCOC[C@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@H]1F
InChIInChI=1S/C19H29F2N5O/c1-11-18-12(6-25(23)10-26(18)13-3-4-13)5-15(20)19(11)24-7-14(16(21)8-24)17(22)9-27-2/h5,13-14,16-17H,3-4,6-10,22-23H2,1-2H3/t14-,16+,17-/m0/s1
InChIKeyXQJUWUOBWJSCKG-UAGQMJEPSA-N
MW381.47 g/mol
LogP1.50
Rot. Bonds5

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

7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 67012992) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is 7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-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-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID67012992
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCOC[C@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@H]1F
InChIInChI=1S/C19H29F2N5O/c1-11-18-12(6-25(23)10-26(18)13-3-4-13)5-15(20)19(11)24-7-14(16(21)8-24)17(22)9-27-2/h5,13-14,16-17H,3-4,6-10,22-23H2,1-2H3/t14-,16+,17-/m0/s1
InChIKeyXQJUWUOBWJSCKG-UAGQMJEPSA-N
XLogP1.50
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.50
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-methoxyethyl]-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-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 67012992) is 7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-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-methoxyethyl]-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-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is COC[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,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is XQJUWUOBWJSCKG-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H29F2N5O/c1-11-18-12(6-25(23)10-26(18)13-3-4-13)5-15(20)19(11)24-7-14(16(21)8-24)17(22)9-27-2/h5,13-14,16-17H,3-4,6-10,22-23H2,1-2H3/t14-,16+,17-/m0/s1.
What are the key properties of 7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 381.47 g/mol, XLogP of 1.50, 5 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-methoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 67012992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).