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

C17H26FN5O — CID 139960231

IUPAC7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOc1c(N2C[C@@H](C)[C@H](N)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C17H26FN5O/c1-10-6-21(8-14(10)19)16-13(18)5-11-7-22(20)9-23(12-3-4-12)15(11)17(16)24-2/h5,10,12,14H,3-4,6-9,19-20H2,1-2H3/t10-,14-/m1/s1
InChIKeyQHWWTFJIMAYSQU-QMTHXVAHSA-N
MW335.43 g/mol
LogP1.23
Rot. Bonds3

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

7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (PubChem CID 139960231) has the molecular formula C17H26FN5O and a molecular weight of 335.43 g/mol. Its IUPAC name is 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
PubChem CID139960231
Molecular FormulaC17H26FN5O
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC Name7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOc1c(N2C[C@@H](C)[C@H](N)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C17H26FN5O/c1-10-6-21(8-14(10)19)16-13(18)5-11-7-22(20)9-23(12-3-4-12)15(11)17(16)24-2/h5,10,12,14H,3-4,6-9,19-20H2,1-2H3/t10-,14-/m1/s1
InChIKeyQHWWTFJIMAYSQU-QMTHXVAHSA-N
XLogP1.23
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.23
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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Related Compounds

7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960247
7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
CID 139960206
7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960191
7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
CID 139960171
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54731442
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
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
[1-(9-cyclopropyl-6-fluoro-8-methoxy-4H-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]methanamine
CID 91183727
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 141383468
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
7-[3-(aminomethyl)phenyl]-8-chloro-1-cyclopropyl-6-fluoro-2,4-dihydroquinazolin-3-amine
CID 141041674

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (CID 139960231) is 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is COc1c(N2C[C@@H](C)[C@H](N)C2)c(F)cc2c1N(C1CC1)CN(N)C2.
What is the InChIKey of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The InChIKey is QHWWTFJIMAYSQU-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H26FN5O/c1-10-6-21(8-14(10)19)16-13(18)5-11-7-22(20)9-23(12-3-4-12)15(11)17(16)24-2/h5,10,12,14H,3-4,6-9,19-20H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine has a molecular weight of 335.43 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 139960231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).