6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one

C37H38FN7O2 — CID 86686843

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H38FN7O2/c1-37(2,3)26-18-25-20-40-45(36(47)33(25)30(38)19-26)32-7-5-6-28(29(32)22-46)31-21-44-17-14-39-35(44)34(42-31)41-27-10-8-23(9-11-27)24-12-15-43(4)16-13-24/h5-11,14,17-21,24,46H,12-13,15-16,22H2,1-4H3,(H,41,42)
InChIKeyFBXWXJXHJJFDLS-UHFFFAOYSA-N
MW631.76 g/mol
LogP6.58
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one (PubChem CID 86686843) has the molecular formula C37H38FN7O2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
PubChem CID86686843
Molecular FormulaC37H38FN7O2
Molecular Weight631.76 g/mol
Exact Mass631.31
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn4ccnc34)cc2)CC1
InChIInChI=1S/C37H38FN7O2/c1-37(2,3)26-18-25-20-40-45(36(47)33(25)30(38)19-26)32-7-5-6-28(29(32)22-46)31-21-44-17-14-39-35(44)34(42-31)41-27-10-8-23(9-11-27)24-12-15-43(4)16-13-24/h5-11,14,17-21,24,46H,12-13,15-16,22H2,1-4H3,(H,41,42)
InChIKeyFBXWXJXHJJFDLS-UHFFFAOYSA-N
XLogP6.58
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one (CID 86686843) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one is CN1CCC(c2ccc(Nc3nc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn4ccnc34)cc2)CC1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The InChIKey is FBXWXJXHJJFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O2/c1-37(2,3)26-18-25-20-40-45(36(47)33(25)30(38)19-26)32-7-5-6-28(29(32)22-46)31-21-44-17-14-39-35(44)34(42-31)41-27-10-8-23(9-11-27)24-12-15-43(4)16-13-24/h5-11,14,17-21,24,46H,12-13,15-16,22H2,1-4H3,(H,41,42).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one has a molecular weight of 631.76 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).