(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol

C15H21FN4O — CID 71041792

IUPAC(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIInChI=1S/C15H21FN4O/c1-2-3-5-10(8-9-21)18-14-11-6-4-7-12(16)13(11)19-15(17)20-14/h4,6-7,10,21H,2-3,5,8-9H2,1H3,(H3,17,18,19,20)/t10-/m0/s1
InChIKeyPPYKSXIQNDFFBH-JTQLQIEISA-N
MW292.36 g/mol
LogP2.70
Rot. Bonds7

About (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol

(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol (PubChem CID 71041792) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol
PubChem CID71041792
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIInChI=1S/C15H21FN4O/c1-2-3-5-10(8-9-21)18-14-11-6-4-7-12(16)13(11)19-15(17)20-14/h4,6-7,10,21H,2-3,5,8-9H2,1H3,(H3,17,18,19,20)/t10-/m0/s1
InChIKeyPPYKSXIQNDFFBH-JTQLQIEISA-N
XLogP2.70
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol (CID 71041792) is (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12.
What is the InChIKey of (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol?
The InChIKey is PPYKSXIQNDFFBH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21FN4O/c1-2-3-5-10(8-9-21)18-14-11-6-4-7-12(16)13(11)19-15(17)20-14/h4,6-7,10,21H,2-3,5,8-9H2,1H3,(H3,17,18,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol?
(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol has a molecular weight of 292.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol is sourced from PubChem (CID 71041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).