[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C22H22FN5O — CID 163385709

IUPAC[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESCc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cn1
InChIInChI=1S/C22H22FN5O/c1-16-4-5-17(14-26-16)13-22(23)7-11-28(12-8-22)21(29)18-3-2-9-25-20(18)19-6-10-24-15-27-19/h2-6,9-10,14-15H,7-8,11-13H2,1H3
InChIKeyAYRPOLMSIHDOKG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.43
Rot. Bonds4

About [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385709) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385709
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESCc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cn1
InChIInChI=1S/C22H22FN5O/c1-16-4-5-17(14-26-16)13-22(23)7-11-28(12-8-22)21(29)18-3-2-9-25-20(18)19-6-10-24-15-27-19/h2-6,9-10,14-15H,7-8,11-13H2,1H3
InChIKeyAYRPOLMSIHDOKG-UHFFFAOYSA-N
XLogP3.43
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385709) is [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is Cc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)cn1.
What is the InChIKey of [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is AYRPOLMSIHDOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-16-4-5-17(14-26-16)13-22(23)7-11-28(12-8-22)21(29)18-3-2-9-25-20(18)19-6-10-24-15-27-19/h2-6,9-10,14-15H,7-8,11-13H2,1H3.
What are the key properties of [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 391.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).