1-[4-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 121357910

IUPAC1-[4-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(F)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C26H29FN8O/c1-18(36)35-9-7-26(27,8-10-35)17-29-25-23(22-13-31-34(3)16-22)14-28-24(32-25)20-6-4-5-19(11-20)21-12-30-33(2)15-21/h4-6,11-16H,7-10,17H2,1-3H3,(H,28,29,32)
InChIKeyQLRRPGMVGUERAZ-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.71
Rot. Bonds6

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

1-[4-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 121357910) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[4-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-[4-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID121357910
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name1-[4-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(F)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C26H29FN8O/c1-18(36)35-9-7-26(27,8-10-35)17-29-25-23(22-13-31-34(3)16-22)14-28-24(32-25)20-6-4-5-19(11-20)21-12-30-33(2)15-21/h4-6,11-16H,7-10,17H2,1-3H3,(H,28,29,32)
InChIKeyQLRRPGMVGUERAZ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-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-[4-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-[4-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 121357910) is 1-[4-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-[4-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-[4-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(F)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.
What is the InChIKey of 1-[4-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 QLRRPGMVGUERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-18(36)35-9-7-26(27,8-10-35)17-29-25-23(22-13-31-34(3)16-22)14-28-24(32-25)20-6-4-5-19(11-20)21-12-30-33(2)15-21/h4-6,11-16H,7-10,17H2,1-3H3,(H,28,29,32).
What are the key properties of 1-[4-fluoro-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[4-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 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-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 121357910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).