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

C20H27F3N6O2 — CID 67034924

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2=O)c1F
InChIInChI=1S/C20H27F3N6O2/c21-15-16(24)25-11-26-17(15)29-10-2-4-14(19(29)31)28-9-1-3-13(18(28)30)27-12-5-7-20(22,23)8-6-12/h11-14,27H,1-10H2,(H2,24,25,26)/t13?,14-/m1/s1
InChIKeyFQYXBRXLPHSQCT-ARLHGKGLSA-N
MW440.47 g/mol
LogP1.85
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one (PubChem CID 67034924) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
PubChem CID67034924
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2=O)c1F
InChIInChI=1S/C20H27F3N6O2/c21-15-16(24)25-11-26-17(15)29-10-2-4-14(19(29)31)28-9-1-3-13(18(28)30)27-12-5-7-20(22,23)8-6-12/h11-14,27H,1-10H2,(H2,24,25,26)/t13?,14-/m1/s1
InChIKeyFQYXBRXLPHSQCT-ARLHGKGLSA-N
XLogP1.85
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

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-(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
1-[1-(6-Amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one
CID 77249585

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one (CID 67034924) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(NC4CCC(F)(F)CC4)C3=O)C2=O)c1F.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
The InChIKey is FQYXBRXLPHSQCT-ARLHGKGLSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c21-15-16(24)25-11-26-17(15)29-10-2-4-14(19(29)31)28-9-1-3-13(18(28)30)27-12-5-7-20(22,23)8-6-12/h11-14,27H,1-10H2,(H2,24,25,26)/t13?,14-/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one has a molecular weight of 440.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-[(4,4-difluorocyclohexyl)amino]piperidin-2-one is sourced from PubChem (CID 67034924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).