2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide

C22H22N8O3 — CID 68639132

IUPAC2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
SMILESO=C(Cn1nnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)Nc1cccnc1
InChIInChI=1S/C22H22N8O3/c31-14-15-3-1-4-16(11-15)20-25-21(29-7-9-33-10-8-29)19-22(26-20)30(28-27-19)13-18(32)24-17-5-2-6-23-12-17/h1-6,11-12,31H,7-10,13-14H2,(H,24,32)
InChIKeyJRRVSRVWKWEGPC-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.25
Rot. Bonds6

About 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide

2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide (PubChem CID 68639132) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
PubChem CID68639132
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
SMILESO=C(Cn1nnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)Nc1cccnc1
InChIInChI=1S/C22H22N8O3/c31-14-15-3-1-4-16(11-15)20-25-21(29-7-9-33-10-8-29)19-22(26-20)30(28-27-19)13-18(32)24-17-5-2-6-23-12-17/h1-6,11-12,31H,7-10,13-14H2,(H,24,32)
InChIKeyJRRVSRVWKWEGPC-UHFFFAOYSA-N
XLogP1.25
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide (CID 68639132) is 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide is O=C(Cn1nnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)Nc1cccnc1.
What is the InChIKey of 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide?
The InChIKey is JRRVSRVWKWEGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3/c31-14-15-3-1-4-16(11-15)20-25-21(29-7-9-33-10-8-29)19-22(26-20)30(28-27-19)13-18(32)24-17-5-2-6-23-12-17/h1-6,11-12,31H,7-10,13-14H2,(H,24,32).
What are the key properties of 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide?
2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide has a molecular weight of 446.47 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 68639132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).