[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

C21H26N6O — CID 31043777

IUPAC[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCn1cc(-c2ccnc(NCc3ccccc3N3CCC(CO)CC3)n2)cn1
InChIInChI=1S/C21H26N6O/c1-26-14-18(13-24-26)19-6-9-22-21(25-19)23-12-17-4-2-3-5-20(17)27-10-7-16(15-28)8-11-27/h2-6,9,13-14,16,28H,7-8,10-12,15H2,1H3,(H,22,23,25)
InChIKeyJTYYYBLDXUSIMS-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.70
Rot. Bonds6

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

[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 31043777) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID31043777
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCn1cc(-c2ccnc(NCc3ccccc3N3CCC(CO)CC3)n2)cn1
InChIInChI=1S/C21H26N6O/c1-26-14-18(13-24-26)19-6-9-22-21(25-19)23-12-17-4-2-3-5-20(17)27-10-7-16(15-28)8-11-27/h2-6,9,13-14,16,28H,7-8,10-12,15H2,1H3,(H,22,23,25)
InChIKeyJTYYYBLDXUSIMS-UHFFFAOYSA-N
XLogP2.70
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 31043777) is [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is Cn1cc(-c2ccnc(NCc3ccccc3N3CCC(CO)CC3)n2)cn1.
What is the InChIKey of [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is JTYYYBLDXUSIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-26-14-18(13-24-26)19-6-9-22-21(25-19)23-12-17-4-2-3-5-20(17)27-10-7-16(15-28)8-11-27/h2-6,9,13-14,16,28H,7-8,10-12,15H2,1H3,(H,22,23,25).
What are the key properties of [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 378.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 31043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).