3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C17H18FN7O2 — CID 71245118

IUPAC3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Nc2nc(Nc3ccc[nH]c3=O)ncc2F)C1
InChIInChI=1S/C17H18FN7O2/c18-12-9-21-17(23-13-4-1-7-20-16(13)27)24-15(12)22-11-3-2-8-25(10-11)14(26)5-6-19/h1,4,7,9,11H,2-3,5,8,10H2,(H,20,27)(H2,21,22,23,24)
InChIKeyMCDATEBRSJKLAA-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.36
Rot. Bonds5

About 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 71245118) has the molecular formula C17H18FN7O2 and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID71245118
Molecular FormulaC17H18FN7O2
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Nc2nc(Nc3ccc[nH]c3=O)ncc2F)C1
InChIInChI=1S/C17H18FN7O2/c18-12-9-21-17(23-13-4-1-7-20-16(13)27)24-15(12)22-11-3-2-8-25(10-11)14(26)5-6-19/h1,4,7,9,11H,2-3,5,8,10H2,(H,20,27)(H2,21,22,23,24)
InChIKeyMCDATEBRSJKLAA-UHFFFAOYSA-N
XLogP1.36
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 71245118) is 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(Nc2nc(Nc3ccc[nH]c3=O)ncc2F)C1.
What is the InChIKey of 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MCDATEBRSJKLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O2/c18-12-9-21-17(23-13-4-1-7-20-16(13)27)24-15(12)22-11-3-2-8-25(10-11)14(26)5-6-19/h1,4,7,9,11H,2-3,5,8,10H2,(H,20,27)(H2,21,22,23,24).
What are the key properties of 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 371.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-fluoro-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71245118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).