(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol

C19H25FN4O2 — CID 72859855

IUPAC(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@@H]1O
InChIInChI=1S/C19H25FN4O2/c1-19(26)6-9-24(12-17(19)25)15-4-7-23(8-5-15)18-21-11-13-2-3-14(20)10-16(13)22-18/h2-3,10-11,15,17,25-26H,4-9,12H2,1H3/t17-,19-/m0/s1
InChIKeyMZDQAHSDABDJRB-HKUYNNGSSA-N
MW360.43 g/mol
LogP1.56
Rot. Bonds2

About (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol

(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol (PubChem CID 72859855) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
PubChem CID72859855
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@@H]1O
InChIInChI=1S/C19H25FN4O2/c1-19(26)6-9-24(12-17(19)25)15-4-7-23(8-5-15)18-21-11-13-2-3-14(20)10-16(13)22-18/h2-3,10-11,15,17,25-26H,4-9,12H2,1H3/t17-,19-/m0/s1
InChIKeyMZDQAHSDABDJRB-HKUYNNGSSA-N
XLogP1.56
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
CID 72929546
(3S,4S)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-3,4-diol
CID 72925041
(3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol
CID 72877463
2-(5,6-dimethyl-1,4-diazepan-1-yl)-6-fluoroquinazoline
CID 59527668
2-bromo-7-fluoroquinazoline
CID 105484272
ethane;6-fluoro-2-[(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-2-yl]quinazoline
CID 143611058
1-[(3R)-3-[3-[1-(6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-methylpyrrolidin-1-yl]ethanone
CID 58546916
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole
CID 126947125
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000
[(3S)-1-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 42162830
(3R,4S)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
CID 70747676
1-(6-hydroxyquinazolin-2-yl)piperidine-4-carboxylic acid
CID 57407163

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol (CID 72859855) is (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol is C[C@]1(O)CCN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol?
The InChIKey is MZDQAHSDABDJRB-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-19(26)6-9-24(12-17(19)25)15-4-7-23(8-5-15)18-21-11-13-2-3-14(20)10-16(13)22-18/h2-3,10-11,15,17,25-26H,4-9,12H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol?
(3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol has a molecular weight of 360.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 72859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).