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

C25H30N8O — CID 121357811

IUPAC1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCC(O)CC4)n3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-16-20(13-28-31)18-4-3-5-19(12-18)24-27-15-23(21-14-29-32(2)17-21)25(30-24)26-8-11-33-9-6-22(34)7-10-33/h3-5,12-17,22,34H,6-11H2,1-2H3,(H,26,27,30)
InChIKeySVAIUGXLBAPZEZ-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.81
Rot. Bonds7

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

1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol (PubChem CID 121357811) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol
PubChem CID121357811
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCC(O)CC4)n3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-16-20(13-28-31)18-4-3-5-19(12-18)24-27-15-23(21-14-29-32(2)17-21)25(30-24)26-8-11-33-9-6-22(34)7-10-33/h3-5,12-17,22,34H,6-11H2,1-2H3,(H,26,27,30)
InChIKeySVAIUGXLBAPZEZ-UHFFFAOYSA-N
XLogP2.81
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol (CID 121357811) is 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCC(O)CC4)n3)c2)cn1.
What is the InChIKey of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol?
The InChIKey is SVAIUGXLBAPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31-16-20(13-28-31)18-4-3-5-19(12-18)24-27-15-23(21-14-29-32(2)17-21)25(30-24)26-8-11-33-9-6-22(34)7-10-33/h3-5,12-17,22,34H,6-11H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol?
1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol has a molecular weight of 458.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol is sourced from PubChem (CID 121357811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).