3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

C16H18FN9O — CID 71245059

IUPAC3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1Nc1ncc(F)c(NC2CCCN(c3ncn[nH]3)C2)n1
InChIInChI=1S/C16H18FN9O/c17-11-7-19-15(23-12-4-1-5-18-14(12)27)24-13(11)22-10-3-2-6-26(8-10)16-20-9-21-25-16/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,27)(H,20,21,25)(H2,19,22,23,24)
InChIKeyLTRBJUZCNOSSDF-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.25
Rot. Bonds5

About 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (PubChem CID 71245059) has the molecular formula C16H18FN9O and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
PubChem CID71245059
Molecular FormulaC16H18FN9O
Molecular Weight371.38 g/mol
Exact Mass371.16
IUPAC Name3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1Nc1ncc(F)c(NC2CCCN(c3ncn[nH]3)C2)n1
InChIInChI=1S/C16H18FN9O/c17-11-7-19-15(23-12-4-1-5-18-14(12)27)24-13(11)22-10-3-2-6-26(8-10)16-20-9-21-25-16/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,27)(H,20,21,25)(H2,19,22,23,24)
InChIKeyLTRBJUZCNOSSDF-UHFFFAOYSA-N
XLogP1.25
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (CID 71245059) is 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is O=c1[nH]cccc1Nc1ncc(F)c(NC2CCCN(c3ncn[nH]3)C2)n1.
What is the InChIKey of 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The InChIKey is LTRBJUZCNOSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN9O/c17-11-7-19-15(23-12-4-1-5-18-14(12)27)24-13(11)22-10-3-2-6-26(8-10)16-20-9-21-25-16/h1,4-5,7,9-10H,2-3,6,8H2,(H,18,27)(H,20,21,25)(H2,19,22,23,24).
What are the key properties of 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one has a molecular weight of 371.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[[1-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 71245059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).