1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine

C30H28FN5O3 — CID 118102239

IUPAC1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C30H28FN5O3/c1-19-2-3-20(17-34-19)18-38-25-14-23(31)15-26(16-25)39-24-6-4-21(5-7-24)27-28-29(32)33-10-11-36(28)30(35-27)22-8-12-37-13-9-22/h2-7,10-11,14-17,22H,8-9,12-13,18H2,1H3,(H2,32,33)
InChIKeyHWPMTKOLLDZJMV-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.09
Rot. Bonds7

About 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine

1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 118102239) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID118102239
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C30H28FN5O3/c1-19-2-3-20(17-34-19)18-38-25-14-23(31)15-26(16-25)39-24-6-4-21(5-7-24)27-28-29(32)33-10-11-36(28)30(35-27)22-8-12-37-13-9-22/h2-7,10-11,14-17,22H,8-9,12-13,18H2,1H3,(H2,32,33)
InChIKeyHWPMTKOLLDZJMV-UHFFFAOYSA-N
XLogP6.09
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine (CID 118102239) is 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is HWPMTKOLLDZJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-19-2-3-20(17-34-19)18-38-25-14-23(31)15-26(16-25)39-24-6-4-21(5-7-24)27-28-29(32)33-10-11-36(28)30(35-27)22-8-12-37-13-9-22/h2-7,10-11,14-17,22H,8-9,12-13,18H2,1H3,(H2,32,33).
What are the key properties of 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 525.58 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 118102239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).