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

C24H26N8O — CID 121357779

IUPAC4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNC(=O)C4)n3)c2)cn1
InChIInChI=1S/C24H26N8O/c1-31-14-19(11-28-31)17-4-3-5-18(9-17)23-27-13-21(20-12-29-32(2)15-20)24(30-23)26-10-16-6-7-25-22(33)8-16/h3-5,9,11-16H,6-8,10H2,1-2H3,(H,25,33)(H,26,27,30)
InChIKeyHEHXPMPYWMGQIZ-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.88
Rot. Bonds6

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

4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one (PubChem CID 121357779) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
PubChem CID121357779
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNC(=O)C4)n3)c2)cn1
InChIInChI=1S/C24H26N8O/c1-31-14-19(11-28-31)17-4-3-5-18(9-17)23-27-13-21(20-12-29-32(2)15-20)24(30-23)26-10-16-6-7-25-22(33)8-16/h3-5,9,11-16H,6-8,10H2,1-2H3,(H,25,33)(H,26,27,30)
InChIKeyHEHXPMPYWMGQIZ-UHFFFAOYSA-N
XLogP2.88
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The IUPAC name of 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one (CID 121357779) is 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one.
What is the SMILES notation for 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The canonical SMILES for 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCNC(=O)C4)n3)c2)cn1.
What is the InChIKey of 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The InChIKey is HEHXPMPYWMGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-31-14-19(11-28-31)17-4-3-5-18(9-17)23-27-13-21(20-12-29-32(2)15-20)24(30-23)26-10-16-6-7-25-22(33)8-16/h3-5,9,11-16H,6-8,10H2,1-2H3,(H,25,33)(H,26,27,30).
What are the key properties of 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one has a molecular weight of 442.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 121357779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).