[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

C16H23N7O2 — CID 97368921

IUPAC[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCN(C)CCOC[C@@H]1CN(C(=O)c2ccncn2)Cc2nnn(C)c21
InChIInChI=1S/C16H23N7O2/c1-21(2)6-7-25-10-12-8-23(9-14-15(12)22(3)20-19-14)16(24)13-4-5-17-11-18-13/h4-5,11-12H,6-10H2,1-3H3/t12-/m0/s1
InChIKeyPMUIZQCPZCOJBC-LBPRGKRZSA-N
MW345.41 g/mol
LogP-0.08
Rot. Bonds6

About [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone

[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 97368921) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
PubChem CID97368921
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
SMILESCN(C)CCOC[C@@H]1CN(C(=O)c2ccncn2)Cc2nnn(C)c21
InChIInChI=1S/C16H23N7O2/c1-21(2)6-7-25-10-12-8-23(9-14-15(12)22(3)20-19-14)16(24)13-4-5-17-11-18-13/h4-5,11-12H,6-10H2,1-3H3/t12-/m0/s1
InChIKeyPMUIZQCPZCOJBC-LBPRGKRZSA-N
XLogP-0.08
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 97368908
1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131690199
2-cyclopent-2-en-1-yl-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 131653621
(E)-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131689827
1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131689850
[(7R)-7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 97383270
[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone
CID 131684635
[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
CID 155874434
N,N-dimethyl-2-[[(7S)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383301
N,N-dimethyl-2-[[(7R)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383300
1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
CID 131681885
[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 131649972

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone (CID 97368921) is [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is CN(C)CCOC[C@@H]1CN(C(=O)c2ccncn2)Cc2nnn(C)c21.
What is the InChIKey of [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is PMUIZQCPZCOJBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-21(2)6-7-25-10-12-8-23(9-14-15(12)22(3)20-19-14)16(24)13-4-5-17-11-18-13/h4-5,11-12H,6-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone?
[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 345.41 g/mol, XLogP of -0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).