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

C24H28N8O — CID 121357914

IUPAC4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O/c1-31-14-19(11-28-31)17-4-3-5-18(10-17)22-26-13-21(20-12-29-32(2)15-20)23(30-22)27-16-24(33)6-8-25-9-7-24/h3-5,10-15,25,33H,6-9,16H2,1-2H3,(H,26,27,30)
InChIKeyFGOSQWSPUHKOGY-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.47
Rot. Bonds6

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

4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol (PubChem CID 121357914) has the molecular formula C24H28N8O and a molecular weight of 444.54 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-4-ol.

Molecular Properties

Compound Name4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
PubChem CID121357914
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O/c1-31-14-19(11-28-31)17-4-3-5-18(10-17)22-26-13-21(20-12-29-32(2)15-20)23(30-22)27-16-24(33)6-8-25-9-7-24/h3-5,10-15,25,33H,6-9,16H2,1-2H3,(H,26,27,30)
InChIKeyFGOSQWSPUHKOGY-UHFFFAOYSA-N
XLogP2.47
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-4-ol?
The IUPAC name of 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol (CID 121357914) is 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol.
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-4-ol?
The canonical SMILES for 4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4)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-4-ol?
The InChIKey is FGOSQWSPUHKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-31-14-19(11-28-31)17-4-3-5-18(10-17)22-26-13-21(20-12-29-32(2)15-20)23(30-22)27-16-24(33)6-8-25-9-7-24/h3-5,10-15,25,33H,6-9,16H2,1-2H3,(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-4-ol?
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol has a molecular weight of 444.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-4-ol is sourced from PubChem (CID 121357914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).