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

C27H32N8O — CID 121357937

IUPAC1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C27H32N8O/c1-19(36)35-12-5-4-9-24(35)10-11-28-27-25(23-15-31-34(3)18-23)16-29-26(32-27)21-8-6-7-20(13-21)22-14-30-33(2)17-22/h6-8,13-18,24H,4-5,9-12H2,1-3H3,(H,28,29,32)
InChIKeyMPOBKMHNZGARAK-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.15
Rot. Bonds7

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

1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone (PubChem CID 121357937) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
PubChem CID121357937
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C27H32N8O/c1-19(36)35-12-5-4-9-24(35)10-11-28-27-25(23-15-31-34(3)18-23)16-29-26(32-27)21-8-6-7-20(13-21)22-14-30-33(2)17-22/h6-8,13-18,24H,4-5,9-12H2,1-3H3,(H,28,29,32)
InChIKeyMPOBKMHNZGARAK-UHFFFAOYSA-N
XLogP4.15
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone (CID 121357937) is 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCCC1CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The InChIKey is MPOBKMHNZGARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-19(36)35-12-5-4-9-24(35)10-11-28-27-25(23-15-31-34(3)18-23)16-29-26(32-27)21-8-6-7-20(13-21)22-14-30-33(2)17-22/h6-8,13-18,24H,4-5,9-12H2,1-3H3,(H,28,29,32).
What are the key properties of 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone has a molecular weight of 484.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121357937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).