3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C21H25FN8O2 — CID 71014776

IUPAC3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1
InChIInChI=1S/C21H25FN8O2/c22-17-13-25-21(27-15-3-4-18(24-12-15)29-8-10-32-11-9-29)28-20(17)26-16-2-1-7-30(14-16)19(31)5-6-23/h3-4,12-13,16H,1-2,5,7-11,14H2,(H2,25,26,27,28)
InChIKeyXOQJVZBWWPNLJX-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.91
Rot. Bonds6

About 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 71014776) has the molecular formula C21H25FN8O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID71014776
Molecular FormulaC21H25FN8O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1
InChIInChI=1S/C21H25FN8O2/c22-17-13-25-21(27-15-3-4-18(24-12-15)29-8-10-32-11-9-29)28-20(17)26-16-2-1-7-30(14-16)19(31)5-6-23/h3-4,12-13,16H,1-2,5,7-11,14H2,(H2,25,26,27,28)
InChIKeyXOQJVZBWWPNLJX-UHFFFAOYSA-N
XLogP1.91
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375468
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255137
1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095391
3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164386
4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 67255606
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-piperazin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254760
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 71014776) is 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1.
What is the InChIKey of 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is XOQJVZBWWPNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN8O2/c22-17-13-25-21(27-15-3-4-18(24-12-15)29-8-10-32-11-9-29)28-20(17)26-16-2-1-7-30(14-16)19(31)5-6-23/h3-4,12-13,16H,1-2,5,7-11,14H2,(H2,25,26,27,28).
What are the key properties of 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 440.48 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71014776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).