1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C26H29FN8O — CID 121357908

IUPAC1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C(F)C1
InChIInChI=1S/C26H29FN8O/c1-17(36)35-8-7-20(24(27)16-35)10-28-26-23(22-12-31-34(3)15-22)13-29-25(32-26)19-6-4-5-18(9-19)21-11-30-33(2)14-21/h4-6,9,11-15,20,24H,7-8,10,16H2,1-3H3,(H,28,29,32)
InChIKeyPOJYIORXZRBPCH-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.56
Rot. Bonds6

About 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 121357908) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID121357908
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C(F)C1
InChIInChI=1S/C26H29FN8O/c1-17(36)35-8-7-20(24(27)16-35)10-28-26-23(22-12-31-34(3)15-22)13-29-25(32-26)19-6-4-5-18(9-19)21-11-30-33(2)14-21/h4-6,9,11-15,20,24H,7-8,10,16H2,1-3H3,(H,28,29,32)
InChIKeyPOJYIORXZRBPCH-UHFFFAOYSA-N
XLogP3.56
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 121357908) is 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C(F)C1.
What is the InChIKey of 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is POJYIORXZRBPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-17(36)35-8-7-20(24(27)16-35)10-28-26-23(22-12-31-34(3)15-22)13-29-25(32-26)19-6-4-5-18(9-19)21-11-30-33(2)14-21/h4-6,9,11-15,20,24H,7-8,10,16H2,1-3H3,(H,28,29,32).
What are the key properties of 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 488.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121357908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).