2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

C29H26FN7O2 — CID 144790440

IUPAC2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
SMILESCOc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n(C3CCN(CC#N)CC3)c12
InChIInChI=1S/C29H26FN7O2/c1-18-35-26-17-34-25-16-24(30)22(15-23(25)28(26)37(18)19-6-11-36(12-7-19)13-8-31)21-5-4-20(14-27(21)38-2)39-29-32-9-3-10-33-29/h3-5,9-10,14-17,19H,6-7,11-13H2,1-2H3
InChIKeyUAXUSRITHBKJOM-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.45
Rot. Bonds6

About 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (PubChem CID 144790440) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
PubChem CID144790440
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
SMILESCOc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n(C3CCN(CC#N)CC3)c12
InChIInChI=1S/C29H26FN7O2/c1-18-35-26-17-34-25-16-24(30)22(15-23(25)28(26)37(18)19-6-11-36(12-7-19)13-8-31)21-5-4-20(14-27(21)38-2)39-29-32-9-3-10-33-29/h3-5,9-10,14-17,19H,6-7,11-13H2,1-2H3
InChIKeyUAXUSRITHBKJOM-UHFFFAOYSA-N
XLogP5.45
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (CID 144790440) is 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n(C3CCN(CC#N)CC3)c12.
What is the InChIKey of 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The InChIKey is UAXUSRITHBKJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-18-35-26-17-34-25-16-24(30)22(15-23(25)28(26)37(18)19-6-11-36(12-7-19)13-8-31)21-5-4-20(14-27(21)38-2)39-29-32-9-3-10-33-29/h3-5,9-10,14-17,19H,6-7,11-13H2,1-2H3.
What are the key properties of 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile has a molecular weight of 523.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 144790440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).