[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol

C27H31N7O2 — CID 44818842

IUPAC[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H31N7O2/c35-19-21-7-4-8-22(17-21)25-28-26(33-13-15-36-16-14-33)24-27(29-25)34(31-30-24)23-9-11-32(12-10-23)18-20-5-2-1-3-6-20/h1-8,17,23,35H,9-16,18-19H2
InChIKeyJYBBCFSRQXKJMX-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.05
Rot. Bonds6

About [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol

[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol (PubChem CID 44818842) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol
PubChem CID44818842
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C27H31N7O2/c35-19-21-7-4-8-22(17-21)25-28-26(33-13-15-36-16-14-33)24-27(29-25)34(31-30-24)23-9-11-32(12-10-23)18-20-5-2-1-3-6-20/h1-8,17,23,35H,9-16,18-19H2
InChIKeyJYBBCFSRQXKJMX-UHFFFAOYSA-N
XLogP3.05
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol (CID 44818842) is [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is JYBBCFSRQXKJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c35-19-21-7-4-8-22(17-21)25-28-26(33-13-15-36-16-14-33)24-27(29-25)34(31-30-24)23-9-11-32(12-10-23)18-20-5-2-1-3-6-20/h1-8,17,23,35H,9-16,18-19H2.
What are the key properties of [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol?
[3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 485.59 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 44818842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).