1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one

C20H29F3N6O — CID 77249585

IUPAC1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2)c1F
InChIInChI=1S/C20H29F3N6O/c21-16-17(24)25-12-26-18(16)28-9-1-3-14(11-28)29-10-2-4-15(19(29)30)27-13-5-7-20(22,23)8-6-13/h12-15,27H,1-11H2,(H2,24,25,26)
InChIKeyJWEIUHQAXLKRAF-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.33
Rot. Bonds4

About 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one

1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one (PubChem CID 77249585) has the molecular formula C20H29F3N6O and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one.

Molecular Properties

Compound Name1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
PubChem CID77249585
Molecular FormulaC20H29F3N6O
Molecular Weight426.49 g/mol
Exact Mass426.24
IUPAC Name1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2)c1F
InChIInChI=1S/C20H29F3N6O/c21-16-17(24)25-12-26-18(16)28-9-1-3-14(11-28)29-10-2-4-15(19(29)30)27-13-5-7-20(22,23)8-6-13/h12-15,27H,1-11H2,(H2,24,25,26)
InChIKeyJWEIUHQAXLKRAF-UHFFFAOYSA-N
XLogP2.33
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one with MolForge

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Related Compounds

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
CID 67034921
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(2,2-dimethylpropylamino)piperidin-2-one
CID 67035136
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one
CID 67972046
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
CID 67972594
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[cyclohexyl(methyl)amino]piperidin-2-one
CID 67034688
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
CID 67034924
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(2,2-dimethylpropylamino)piperidin-2-one
CID 67035137
N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide
CID 67268957
N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-4,4-difluoropiperidine-1-carboxamide
CID 67269360
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(cyclohexylmethylamino)piperidin-2-one
CID 67972045
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(tert-butylamino)piperidin-2-one
CID 67972595
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(methylamino)piperidin-2-one
CID 68384791

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The IUPAC name of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one (CID 77249585) is 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one.
What is the SMILES notation for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The canonical SMILES for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one is Nc1ncnc(N2CCCC(N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2)c1F.
What is the InChIKey of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The InChIKey is JWEIUHQAXLKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O/c21-16-17(24)25-12-26-18(16)28-9-1-3-14(11-28)29-10-2-4-15(19(29)30)27-13-5-7-20(22,23)8-6-13/h12-15,27H,1-11H2,(H2,24,25,26).
What are the key properties of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one has a molecular weight of 426.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one is sourced from PubChem (CID 77249585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).