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

C30H30FN7O2 — CID 118102245

IUPAC1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(CCN5CCCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C30H30FN7O2/c1-20-34-17-21(18-35-20)19-39-25-14-23(31)15-26(16-25)40-24-6-4-22(5-7-24)28-29-30(32)33-9-13-38(29)27(36-28)8-12-37-10-2-3-11-37/h4-7,9,13-18H,2-3,8,10-12,19H2,1H3,(H2,32,33)
InChIKeyKIASCTHCROUVMS-UHFFFAOYSA-N
MW539.62 g/mol
LogP5.23
Rot. Bonds9

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

1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 118102245) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID118102245
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(CCN5CCCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C30H30FN7O2/c1-20-34-17-21(18-35-20)19-39-25-14-23(31)15-26(16-25)40-24-6-4-22(5-7-24)28-29-30(32)33-9-13-38(29)27(36-28)8-12-37-10-2-3-11-37/h4-7,9,13-18H,2-3,8,10-12,19H2,1H3,(H2,32,33)
InChIKeyKIASCTHCROUVMS-UHFFFAOYSA-N
XLogP5.23
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine with MolForge

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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-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine (CID 118102245) is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(CCN5CCCC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is KIASCTHCROUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-20-34-17-21(18-35-20)19-39-25-14-23(31)15-26(16-25)40-24-6-4-22(5-7-24)28-29-30(32)33-9-13-38(29)27(36-28)8-12-37-10-2-3-11-37/h4-7,9,13-18H,2-3,8,10-12,19H2,1H3,(H2,32,33).
What are the key properties of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine?
1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 539.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 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-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 118102245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).