N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide

C27H32N8O — CID 121357930

IUPACN-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1
InChIInChI=1S/C27H32N8O/c1-19(36)33-27(10-5-4-6-11-27)18-29-26-24(23-14-31-35(3)17-23)15-28-25(32-26)21-9-7-8-20(12-21)22-13-30-34(2)16-22/h7-9,12-17H,4-6,10-11,18H2,1-3H3,(H,33,36)(H,28,29,32)
InChIKeyZLPOAOZQVOSPDE-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.20
Rot. Bonds7

About N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide

N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (PubChem CID 121357930) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
PubChem CID121357930
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC NameN-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1
InChIInChI=1S/C27H32N8O/c1-19(36)33-27(10-5-4-6-11-27)18-29-26-24(23-14-31-35(3)17-23)15-28-25(32-26)21-9-7-8-20(12-21)22-13-30-34(2)16-22/h7-9,12-17H,4-6,10-11,18H2,1-3H3,(H,33,36)(H,28,29,32)
InChIKeyZLPOAOZQVOSPDE-UHFFFAOYSA-N
XLogP4.20
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The IUPAC name of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (CID 121357930) is N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The canonical SMILES for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is CC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1.
What is the InChIKey of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The InChIKey is ZLPOAOZQVOSPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-19(36)33-27(10-5-4-6-11-27)18-29-26-24(23-14-31-35(3)17-23)15-28-25(32-26)21-9-7-8-20(12-21)22-13-30-34(2)16-22/h7-9,12-17H,4-6,10-11,18H2,1-3H3,(H,33,36)(H,28,29,32).
What are the key properties of N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide has a molecular weight of 484.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 121357930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).