(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile

C15H19FN6O — CID 141298943

IUPAC(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)N1CCC[C@@H](Nc2ccncn2)C1
InChIInChI=1S/C15H19FN6O/c16-11-6-13(7-17)22(8-11)15(23)21-5-1-2-12(9-21)20-14-3-4-18-10-19-14/h3-4,10-13H,1-2,5-6,8-9H2,(H,18,19,20)/t11-,12+,13-/m0/s1
InChIKeyVLAFTIOCDHVOQN-XQQFMLRXSA-N
MW318.36 g/mol
LogP1.41
Rot. Bonds2

About (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 141298943) has the molecular formula C15H19FN6O and a molecular weight of 318.36 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID141298943
Molecular FormulaC15H19FN6O
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)N1CCC[C@@H](Nc2ccncn2)C1
InChIInChI=1S/C15H19FN6O/c16-11-6-13(7-17)22(8-11)15(23)21-5-1-2-12(9-21)20-14-3-4-18-10-19-14/h3-4,10-13H,1-2,5-6,8-9H2,(H,18,19,20)/t11-,12+,13-/m0/s1
InChIKeyVLAFTIOCDHVOQN-XQQFMLRXSA-N
XLogP1.41
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dtxcid1027346
CID 9842616
1-{2-[2-(Pyrimidin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11747757
N-cyclopentyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227085
N-cyclopentyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227127
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 58227157
N-cyclopentyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227252
N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227326
N-[1-(pyrimidin-2-yl)piperidin-4-yl]acetamide
CID 47208637
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(pyrimidin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44568169
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 118725542
N-butyl-4-(2-pyrimidinyl)-1-piperazinecarboxamide
CID 16189770
N-propyl-4-(2-pyrimidinyl)-1-piperazinecarboxamide
CID 2056701

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile (CID 141298943) is (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)N1CCC[C@@H](Nc2ccncn2)C1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is VLAFTIOCDHVOQN-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H19FN6O/c16-11-6-13(7-17)22(8-11)15(23)21-5-1-2-12(9-21)20-14-3-4-18-10-19-14/h3-4,10-13H,1-2,5-6,8-9H2,(H,18,19,20)/t11-,12+,13-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 318.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[(3R)-3-(pyrimidin-4-ylamino)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 141298943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).