1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile

C20H21F2N9O — CID 25104722

IUPAC1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C#N)CC3)n2)n[nH]1
InChIInChI=1S/C20H21F2N9O/c1-11-7-15(30-29-11)26-20-27-18(31-5-3-13(8-23)4-6-31)16(22)19(28-20)32-12(2)17-24-9-14(21)10-25-17/h7,9-10,12-13H,3-6H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFLDUXGOXQSKBSJ-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.20
Rot. Bonds6

About 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile

1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 25104722) has the molecular formula C20H21F2N9O and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile
PubChem CID25104722
Molecular FormulaC20H21F2N9O
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Name1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C#N)CC3)n2)n[nH]1
InChIInChI=1S/C20H21F2N9O/c1-11-7-15(30-29-11)26-20-27-18(31-5-3-13(8-23)4-6-31)16(22)19(28-20)32-12(2)17-24-9-14(21)10-25-17/h7,9-10,12-13H,3-6H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFLDUXGOXQSKBSJ-UHFFFAOYSA-N
XLogP3.20
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 25104724
6-(2-ethylmorpholin-4-yl)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 143753736
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 71030528
5-fluoro-2-[1-(5-fluoropyrimidin-2-yl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 67426021
4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 25103039
3-[1-(5-fluoropyrimidin-2-yl)ethylamino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 74426336
4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholin-4-yl]-6-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
CID 69264722
4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidine-2,4-diamine
CID 154362330
2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 50993882
N-(5-cyclobutyl-1H-pyrazol-3-yl)-5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-2-propan-2-ylpyrimidin-4-amine
CID 134603222
3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646911
2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine
CID 134603240

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile (CID 25104722) is 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile is Cc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C#N)CC3)n2)n[nH]1.
What is the InChIKey of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The InChIKey is FLDUXGOXQSKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N9O/c1-11-7-15(30-29-11)26-20-27-18(31-5-3-13(8-23)4-6-31)16(22)19(28-20)32-12(2)17-24-9-14(21)10-25-17/h7,9-10,12-13H,3-6H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 441.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 25104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).