1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C21H32F2N6O — CID 68839371

IUPAC1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCC(C)(C)c1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H32F2N6O/c1-20(2,3)19-25-16(27-9-7-21(22,23)13-27)10-17(26-19)28-11-14(24)15(12-28)29-8-5-4-6-18(29)30/h10,14-15H,4-9,11-13,24H2,1-3H3/t14-,15-/m0/s1
InChIKeyKPUCGVKNSNZTHR-GJZGRUSLSA-N
MW422.52 g/mol
LogP2.15
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 68839371) has the molecular formula C21H32F2N6O and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID68839371
Molecular FormulaC21H32F2N6O
Molecular Weight422.52 g/mol
Exact Mass422.26
IUPAC Name1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCC(C)(C)c1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C21H32F2N6O/c1-20(2,3)19-25-16(27-9-7-21(22,23)13-27)10-17(26-19)28-11-14(24)15(12-28)29-8-5-4-6-18(29)30/h10,14-15H,4-9,11-13,24H2,1-3H3/t14-,15-/m0/s1
InChIKeyKPUCGVKNSNZTHR-GJZGRUSLSA-N
XLogP2.15
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((3s,4s)-4-Amino-1-(6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl)pyrrolidin-3-yl)-5,5-difluoropiperidin-2-one
CID 23634434
1-((3s,4s)-4-Amino-1-(6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl)pyrrolidin-3-yl)-5,5-difluoropiperidin-2-one
CID 53324213
1-((3S,4S)-4-amino-1-(6-(cyclopropylamino)pyrimidin-4-yl)pyrrolidin-3-yl)piperidin-2-one
CID 53318987
1-((3S,4S)-4-amino-1-(6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl)pyrrolidin-3-yl)piperidin-2-one
CID 53325504
(2S)-1-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 129323400
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
CID 68810575
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68811516
1-[(3S,4R)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
CID 68839372
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
CID 68840584
1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
CID 68840585
1-[(3S,4R)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
CID 68840859
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropiperidin-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 68841257

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 68839371) is 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is CC(C)(C)c1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is KPUCGVKNSNZTHR-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H32F2N6O/c1-20(2,3)19-25-16(27-9-7-21(22,23)13-27)10-17(26-19)28-11-14(24)15(12-28)29-8-5-4-6-18(29)30/h10,14-15H,4-9,11-13,24H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 422.52 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 68839371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).