2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone

C24H29FN6O2 — CID 69094139

IUPAC2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16(2)33-21-8-7-18(11-20(21)25)23-17(3)12-26-24(29-23)28-19-13-27-31(14-19)15-22(32)30-9-5-4-6-10-30/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,26,28,29)
InChIKeyGMLXCRHEIXHKOL-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.33
Rot. Bonds7

About 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 69094139) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID69094139
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16(2)33-21-8-7-18(11-20(21)25)23-17(3)12-26-24(29-23)28-19-13-27-31(14-19)15-22(32)30-9-5-4-6-10-30/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,26,28,29)
InChIKeyGMLXCRHEIXHKOL-UHFFFAOYSA-N
XLogP4.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 69094139) is 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone is Cc1cnc(Nc2cnn(CC(=O)N3CCCCC3)c2)nc1-c1ccc(OC(C)C)c(F)c1.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is GMLXCRHEIXHKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16(2)33-21-8-7-18(11-20(21)25)23-17(3)12-26-24(29-23)28-19-13-27-31(14-19)15-22(32)30-9-5-4-6-10-30/h7-8,11-14,16H,4-6,9-10,15H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 452.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 69094139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).