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

C26H30N8O2 — CID 121357947

IUPAC1-[4-hydroxy-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(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C26H30N8O2/c1-18(35)34-9-7-26(36,8-10-34)17-28-25-23(22-13-30-33(3)16-22)14-27-24(31-25)20-6-4-5-19(11-20)21-12-29-32(2)15-21/h4-6,11-16,36H,7-10,17H2,1-3H3,(H,27,28,31)
InChIKeyLHUBYRTWKIWVMJ-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.73
Rot. Bonds6

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

1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 121357947) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-hydroxy-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-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID121357947
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name1-[4-hydroxy-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(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C26H30N8O2/c1-18(35)34-9-7-26(36,8-10-34)17-28-25-23(22-13-30-33(3)16-22)14-27-24(31-25)20-6-4-5-19(11-20)21-12-29-32(2)15-21/h4-6,11-16,36H,7-10,17H2,1-3H3,(H,27,28,31)
InChIKeyLHUBYRTWKIWVMJ-UHFFFAOYSA-N
XLogP2.73
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-hydroxy-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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Related Compounds

CID 72943654
CID 72943654
CID 121347757
CID 121347757
CID 121347805
CID 121347805
CID 121357831
CID 121357831
CID 121357907
CID 121357907
CID 121357908
CID 121357908
CID 121357909
CID 121357909
CID 121357910
CID 121357910
CID 121357943
CID 121357943
CID 121357944
CID 121357944
CID 121357949
CID 121357949
CID 156511674
CID 156511674

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-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-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 121357947) is 1-[4-hydroxy-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-hydroxy-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-hydroxy-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(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.
What is the InChIKey of 1-[4-hydroxy-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 LHUBYRTWKIWVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-18(35)34-9-7-26(36,8-10-34)17-28-25-23(22-13-30-33(3)16-22)14-27-24(31-25)20-6-4-5-19(11-20)21-12-29-32(2)15-21/h4-6,11-16,36H,7-10,17H2,1-3H3,(H,27,28,31).
What are the key properties of 1-[4-hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[4-hydroxy-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 486.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-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 121357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).