[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C22H25FN6O — CID 123566182

IUPAC[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(F)cn2)c1
InChIInChI=1S/C22H25FN6O/c1-15-6-7-19(29-10-4-8-27-29)18(11-15)21(30)28-9-3-5-16(2)20(28)14-26-22-24-12-17(23)13-25-22/h4,6-8,10-13,16,20H,3,5,9,14H2,1-2H3,(H,24,25,26)
InChIKeyAFPNFWVXXQNQOK-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.46
Rot. Bonds5

About [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 123566182) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID123566182
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(F)cn2)c1
InChIInChI=1S/C22H25FN6O/c1-15-6-7-19(29-10-4-8-27-29)18(11-15)21(30)28-9-3-5-16(2)20(28)14-26-22-24-12-17(23)13-25-22/h4,6-8,10-13,16,20H,3,5,9,14H2,1-2H3,(H,24,25,26)
InChIKeyAFPNFWVXXQNQOK-UHFFFAOYSA-N
XLogP3.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[2-[[(5-fluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 123144165
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118320280
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025841
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123640803
6-[[3-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-2-yl]methylamino]pyridazine-3-carbonitrile
CID 123869673
[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 123566182) is [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(F)cn2)c1.
What is the InChIKey of [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is AFPNFWVXXQNQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-15-6-7-19(29-10-4-8-27-29)18(11-15)21(30)28-9-3-5-16(2)20(28)14-26-22-24-12-17(23)13-25-22/h4,6-8,10-13,16,20H,3,5,9,14H2,1-2H3,(H,24,25,26).
What are the key properties of [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 408.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 123566182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).