[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

C22H20Cl2F2N6O — CID 147249902

IUPAC[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-c2ncccn2)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C22H20Cl2F2N6O/c1-13-8-22(25,26)12-32(18(13)11-31-21-29-9-15(24)10-30-21)20(33)17-7-14(23)3-4-16(17)19-27-5-2-6-28-19/h2-7,9-10,13,18H,8,11-12H2,1H3,(H,29,30,31)
InChIKeyCMMFPYVUFCWXRN-UHFFFAOYSA-N
MW493.35 g/mol
LogP4.84
Rot. Bonds5

About [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 147249902) has the molecular formula C22H20Cl2F2N6O and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID147249902
Molecular FormulaC22H20Cl2F2N6O
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-c2ncccn2)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C22H20Cl2F2N6O/c1-13-8-22(25,26)12-32(18(13)11-31-21-29-9-15(24)10-30-21)20(33)17-7-14(23)3-4-16(17)19-27-5-2-6-28-19/h2-7,9-10,13,18H,8,11-12H2,1H3,(H,29,30,31)
InChIKeyCMMFPYVUFCWXRN-UHFFFAOYSA-N
XLogP4.84
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
CID 153267631
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 130342040
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130342242
[5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 130341782
(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130298587
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 145351476
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 167042302
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 130298545
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 138624244

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (CID 147249902) is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is CC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-c2ncccn2)C1CNc1ncc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is CMMFPYVUFCWXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N6O/c1-13-8-22(25,26)12-32(18(13)11-31-21-29-9-15(24)10-30-21)20(33)17-7-14(23)3-4-16(17)19-27-5-2-6-28-19/h2-7,9-10,13,18H,8,11-12H2,1H3,(H,29,30,31).
What are the key properties of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 493.35 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 147249902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).