(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H25N7O — CID 176506166

IUPAC(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCn1cnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)c1
InChIInChI=1S/C21H25N7O/c1-2-26-10-17(25-13-26)11-27-7-14-3-16(9-27)19-4-15(5-21(29)28(19)8-14)18-6-20(22)24-12-23-18/h4-6,10,12-14,16H,2-3,7-9,11H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyLRFRCQDIOYOWSI-GOEBONIOSA-N
MW391.48 g/mol
LogP1.72
Rot. Bonds4

About (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506166) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176506166
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCn1cnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)c1
InChIInChI=1S/C21H25N7O/c1-2-26-10-17(25-13-26)11-27-7-14-3-16(9-27)19-4-15(5-21(29)28(19)8-14)18-6-20(22)24-12-23-18/h4-6,10,12-14,16H,2-3,7-9,11H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyLRFRCQDIOYOWSI-GOEBONIOSA-N
XLogP1.72
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643506
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylsulfonylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640944
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668776
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502124
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642016
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644177
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644243
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640594
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656929
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640480
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506898

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506166) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCn1cnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cc(N)ncn4)cc(=O)n2C3)c1.
What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LRFRCQDIOYOWSI-GOEBONIOSA-N. The full InChI is InChI=1S/C21H25N7O/c1-2-26-10-17(25-13-26)11-27-7-14-3-16(9-27)19-4-15(5-21(29)28(19)8-14)18-6-20(22)24-12-23-18/h4-6,10,12-14,16H,2-3,7-9,11H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 391.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).