7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine

C18H28FN5O — CID 139960247

IUPAC7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOc1c(N2CCCC(CN)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C18H28FN5O/c1-25-18-16-13(10-23(21)11-24(16)14-4-5-14)7-15(19)17(18)22-6-2-3-12(8-20)9-22/h7,12,14H,2-6,8-11,20-21H2,1H3
InChIKeyDJLHKBFAASBZGL-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.62
Rot. Bonds4

About 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine

7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (PubChem CID 139960247) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
PubChem CID139960247
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
SMILESCOc1c(N2CCCC(CN)C2)c(F)cc2c1N(C1CC1)CN(N)C2
InChIInChI=1S/C18H28FN5O/c1-25-18-16-13(10-23(21)11-24(16)14-4-5-14)7-15(19)17(18)22-6-2-3-12(8-20)9-22/h7,12,14H,2-6,8-11,20-21H2,1H3
InChIKeyDJLHKBFAASBZGL-UHFFFAOYSA-N
XLogP1.62
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.62
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-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960231
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,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
CID 139960206
[1-(9-cyclopropyl-6-fluoro-8-methoxy-4H-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]methanamine
CID 91183727
7-[3-(aminomethyl)pyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-6-methoxy-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446693
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
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
7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960191
3-amino-1-cyclopropyl-6-fluoro-7-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11417586
7-[3-(aminomethyl)phenyl]-8-chloro-1-cyclopropyl-6-fluoro-2,4-dihydroquinazolin-3-amine
CID 141041674
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 141383468
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine (CID 139960247) is 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is COc1c(N2CCCC(CN)C2)c(F)cc2c1N(C1CC1)CN(N)C2.
What is the InChIKey of 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
The InChIKey is DJLHKBFAASBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O/c1-25-18-16-13(10-23(21)11-24(16)14-4-5-14)7-15(19)17(18)22-6-2-3-12(8-20)9-22/h7,12,14H,2-6,8-11,20-21H2,1H3.
What are the key properties of 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine?
7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine has a molecular weight of 349.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 139960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).