[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone

C26H25FN4O4 — CID 169023615

IUPAC[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F
InChIInChI=1S/C26H25FN4O4/c1-34-20-4-2-3-19(21(20)27)24(33)16-7-5-15(6-8-16)22-23-25(28)29-11-12-31(23)26(30-22)17-9-10-18(13-32)35-14-17/h2-8,11-12,17-18,32H,9-10,13-14H2,1H3,(H2,28,29)
InChIKeyIUSBCPDUWBTIFA-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.61
Rot. Bonds6

About [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone

[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone (PubChem CID 169023615) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone
PubChem CID169023615
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F
InChIInChI=1S/C26H25FN4O4/c1-34-20-4-2-3-19(21(20)27)24(33)16-7-5-15(6-8-16)22-23-25(28)29-11-12-31(23)26(30-22)17-9-10-18(13-32)35-14-17/h2-8,11-12,17-18,32H,9-10,13-14H2,1H3,(H2,28,29)
InChIKeyIUSBCPDUWBTIFA-UHFFFAOYSA-N
XLogP3.61
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone (CID 169023615) is [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone is COc1cccc(C(=O)c2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F.
What is the InChIKey of [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone?
The InChIKey is IUSBCPDUWBTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-34-20-4-2-3-19(21(20)27)24(33)16-7-5-15(6-8-16)22-23-25(28)29-11-12-31(23)26(30-22)17-9-10-18(13-32)35-14-17/h2-8,11-12,17-18,32H,9-10,13-14H2,1H3,(H2,28,29).
What are the key properties of [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone?
[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone has a molecular weight of 476.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-(2-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 169023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).