6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C19H20FN5O — CID 90016300

IUPAC6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2ccc(-c3cc(F)cc(CN4CCCOCC4)c3)nc12
InChIInChI=1S/C19H20FN5O/c20-15-9-13(11-25-4-1-6-26-7-5-25)8-14(10-15)16-2-3-17-18(24-16)19(21)23-12-22-17/h2-3,8-10,12H,1,4-7,11H2,(H2,21,22,23)
InChIKeyPCIWZBQSAVRGPA-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.64
Rot. Bonds3

About 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 90016300) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID90016300
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2ccc(-c3cc(F)cc(CN4CCCOCC4)c3)nc12
InChIInChI=1S/C19H20FN5O/c20-15-9-13(11-25-4-1-6-26-7-5-25)8-14(10-15)16-2-3-17-18(24-16)19(21)23-12-22-17/h2-3,8-10,12H,1,4-7,11H2,(H2,21,22,23)
InChIKeyPCIWZBQSAVRGPA-UHFFFAOYSA-N
XLogP2.64
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 90016300) is 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is Nc1ncnc2ccc(-c3cc(F)cc(CN4CCCOCC4)c3)nc12.
What is the InChIKey of 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is PCIWZBQSAVRGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-15-9-13(11-25-4-1-6-26-7-5-25)8-14(10-15)16-2-3-17-18(24-16)19(21)23-12-22-17/h2-3,8-10,12H,1,4-7,11H2,(H2,21,22,23).
What are the key properties of 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 353.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(1,4-oxazepan-4-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 90016300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).