N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine

C24H29FN4O — CID 171698305

IUPACN-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine
SMILESCCC(C)N(C)c1nc(N2CCCC(Oc3ccccc3)C2)nc2cc(F)ccc12
InChIInChI=1S/C24H29FN4O/c1-4-17(2)28(3)23-21-13-12-18(25)15-22(21)26-24(27-23)29-14-8-11-20(16-29)30-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,20H,4,8,11,14,16H2,1-3H3
InChIKeyIGKXGOISVYZUGG-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.05
Rot. Bonds6

About N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine

N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine (PubChem CID 171698305) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine
PubChem CID171698305
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC NameN-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine
SMILESCCC(C)N(C)c1nc(N2CCCC(Oc3ccccc3)C2)nc2cc(F)ccc12
InChIInChI=1S/C24H29FN4O/c1-4-17(2)28(3)23-21-13-12-18(25)15-22(21)26-24(27-23)29-14-8-11-20(16-29)30-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,20H,4,8,11,14,16H2,1-3H3
InChIKeyIGKXGOISVYZUGG-UHFFFAOYSA-N
XLogP5.05
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5,6-trimethyl-2-[(3R)-3-phenoxypyrrolidin-1-yl]pyrimidine
CID 163306506
3-(4-fluorophenoxy)-1-propan-2-ylpiperidine
CID 138636971
(3S)-3-phenoxy-1-phenylpiperidine
CID 153196970
2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
CID 50995183
4-[3-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidine-2-carboxylic acid
CID 142721409
2-(3-phenoxypiperidin-1-yl)-7H-purin-6-amine
CID 167752337
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenoxypiperidine
CID 110605443
2,4-dimethoxy-6-(3-pyridin-3-yloxypiperidin-1-yl)-1,3,5-triazine
CID 166602870
2-(3-phenoxypiperidin-1-yl)pyrimidine-5-sulfonamide
CID 167876169
2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
CID 29029318
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
4-chloro-6-[(3R)-3-phenoxypiperidin-1-yl]pyrimidine
CID 93480995

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine?
The IUPAC name of N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine (CID 171698305) is N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine is CCC(C)N(C)c1nc(N2CCCC(Oc3ccccc3)C2)nc2cc(F)ccc12.
What is the InChIKey of N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine?
The InChIKey is IGKXGOISVYZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-4-17(2)28(3)23-21-13-12-18(25)15-22(21)26-24(27-23)29-14-8-11-20(16-29)30-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17,20H,4,8,11,14,16H2,1-3H3.
What are the key properties of N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine?
N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine has a molecular weight of 408.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-7-fluoro-N-methyl-2-(3-phenoxypiperidin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 171698305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).