2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile

C22H28FN5O3 — CID 69152752

IUPAC2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile
SMILESCCOc1cc(CN(c2ncc(OCC#N)cn2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C22H28FN5O3/c1-3-29-19-11-16(12-20(21(19)23)30-4-2)15-28(17-5-8-25-9-6-17)22-26-13-18(14-27-22)31-10-7-24/h11-14,17,25H,3-6,8-10,15H2,1-2H3
InChIKeyJHWWXJXEEGWRMW-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.07
Rot. Bonds10

About 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile

2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile (PubChem CID 69152752) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile
PubChem CID69152752
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile
SMILESCCOc1cc(CN(c2ncc(OCC#N)cn2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C22H28FN5O3/c1-3-29-19-11-16(12-20(21(19)23)30-4-2)15-28(17-5-8-25-9-6-17)22-26-13-18(14-27-22)31-10-7-24/h11-14,17,25H,3-6,8-10,15H2,1-2H3
InChIKeyJHWWXJXEEGWRMW-UHFFFAOYSA-N
XLogP3.07
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile?
The IUPAC name of 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile (CID 69152752) is 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile.
What is the SMILES notation for 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile?
The canonical SMILES for 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile is CCOc1cc(CN(c2ncc(OCC#N)cn2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile?
The InChIKey is JHWWXJXEEGWRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-3-29-19-11-16(12-20(21(19)23)30-4-2)15-28(17-5-8-25-9-6-17)22-26-13-18(14-27-22)31-10-7-24/h11-14,17,25H,3-6,8-10,15H2,1-2H3.
What are the key properties of 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile?
2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile is sourced from PubChem (CID 69152752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).