(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C17H18N6O — CID 56743869

IUPAC(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cn1
InChIInChI=1S/C17H18N6O/c1-23-10-3-4-13(23)15-12(5-10)22-16(19)11(6-18)14(15)9-7-20-17(24-2)21-8-9/h7-8,10,13H,3-5H2,1-2H3,(H2,19,22)/t10-,13+/m0/s1
InChIKeyRDDBHLXGPJMCKD-GXFFZTMASA-N
MW322.37 g/mol
LogP1.69
Rot. Bonds2

About (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56743869) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56743869
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cn1
InChIInChI=1S/C17H18N6O/c1-23-10-3-4-13(23)15-12(5-10)22-16(19)11(6-18)14(15)9-7-20-17(24-2)21-8-9/h7-8,10,13H,3-5H2,1-2H3,(H2,19,22)/t10-,13+/m0/s1
InChIKeyRDDBHLXGPJMCKD-GXFFZTMASA-N
XLogP1.69
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile with MolForge

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Related Compounds

(1S,9R)-5-amino-3-[6-(dimethylamino)-3-pyridinyl]-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 133111269
(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56750197
(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56863305
(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 164632574
(1R,9S)-5-amino-12-cyclopentyl-3-(1-ethylpyrazol-4-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56879607
2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 172670289
7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
CID 56879491
(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid
CID 171709760
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
methyl 4-[(6R)-2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 7731997

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56743869) is (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is COc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cn1.
What is the InChIKey of (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is RDDBHLXGPJMCKD-GXFFZTMASA-N. The full InChI is InChI=1S/C17H18N6O/c1-23-10-3-4-13(23)15-12(5-10)22-16(19)11(6-18)14(15)9-7-20-17(24-2)21-8-9/h7-8,10,13H,3-5H2,1-2H3,(H2,19,22)/t10-,13+/m0/s1.
What are the key properties of (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56743869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).