1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine

C29H28FN7O2 — CID 118102294

IUPAC1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H28FN7O2/c1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t21-/m1/s1
InChIKeyLBZLNPCHAPUIIR-OAQYLSRUSA-N
MW525.59 g/mol
LogP5.05
Rot. Bonds7

About 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine

1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 118102294) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID118102294
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H28FN7O2/c1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t21-/m1/s1
InChIKeyLBZLNPCHAPUIIR-OAQYLSRUSA-N
XLogP5.05
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine (CID 118102294) is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc([C@@H]5CCCNC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is LBZLNPCHAPUIIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-18-34-14-19(15-35-18)17-38-24-11-22(30)12-25(13-24)39-23-6-4-20(5-7-23)26-27-28(31)33-9-10-37(27)29(36-26)21-3-2-8-32-16-21/h4-7,9-15,21,32H,2-3,8,16-17H2,1H3,(H2,31,33)/t21-/m1/s1.
What are the key properties of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine?
1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 525.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 118102294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).