6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide

C28H26FN9O — CID 67268270

IUPAC6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1cnc(Cn2cnc3c(N4CCC(NC(=O)c5ccc(-c6cccc(F)c6)nc5)CC4)ncnc32)cn1
InChIInChI=1S/C28H26FN9O/c1-18-12-31-23(14-30-18)15-38-17-35-25-26(33-16-34-27(25)38)37-9-7-22(8-10-37)36-28(39)20-5-6-24(32-13-20)19-3-2-4-21(29)11-19/h2-6,11-14,16-17,22H,7-10,15H2,1H3,(H,36,39)
InChIKeyXPWFLYSZXACZNT-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.57
Rot. Bonds6

About 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide

6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 67268270) has the molecular formula C28H26FN9O and a molecular weight of 523.58 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID67268270
Molecular FormulaC28H26FN9O
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1cnc(Cn2cnc3c(N4CCC(NC(=O)c5ccc(-c6cccc(F)c6)nc5)CC4)ncnc32)cn1
InChIInChI=1S/C28H26FN9O/c1-18-12-31-23(14-30-18)15-38-17-35-25-26(33-16-34-27(25)38)37-9-7-22(8-10-37)36-28(39)20-5-6-24(32-13-20)19-3-2-4-21(29)11-19/h2-6,11-14,16-17,22H,7-10,15H2,1H3,(H,36,39)
InChIKeyXPWFLYSZXACZNT-UHFFFAOYSA-N
XLogP3.57
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide (CID 67268270) is 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide is Cc1cnc(Cn2cnc3c(N4CCC(NC(=O)c5ccc(-c6cccc(F)c6)nc5)CC4)ncnc32)cn1.
What is the InChIKey of 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is XPWFLYSZXACZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-18-12-31-23(14-30-18)15-38-17-35-25-26(33-16-34-27(25)38)37-9-7-22(8-10-37)36-28(39)20-5-6-24(32-13-20)19-3-2-4-21(29)11-19/h2-6,11-14,16-17,22H,7-10,15H2,1H3,(H,36,39).
What are the key properties of 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[1-[9-[(5-methylpyrazin-2-yl)methyl]purin-6-yl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67268270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).