4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile

C19H27N7O — CID 169417010

IUPAC4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(c3ncnc(N)c3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H27N7O/c1-24(2)10-16-13-6-12(15-4-3-5-17(27)26(15)16)8-25(9-13)19-14(7-20)18(21)22-11-23-19/h11-13,15-16H,3-6,8-10H2,1-2H3,(H2,21,22,23)/t12-,13+,15+,16+/m1/s1
InChIKeyKSJZGGIRDWKBIQ-VRKREXBASA-N
MW369.47 g/mol
LogP0.70
Rot. Bonds3

About 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile

4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile (PubChem CID 169417010) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile
PubChem CID169417010
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(c3ncnc(N)c3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H27N7O/c1-24(2)10-16-13-6-12(15-4-3-5-17(27)26(15)16)8-25(9-13)19-14(7-20)18(21)22-11-23-19/h11-13,15-16H,3-6,8-10H2,1-2H3,(H2,21,22,23)/t12-,13+,15+,16+/m1/s1
InChIKeyKSJZGGIRDWKBIQ-VRKREXBASA-N
XLogP0.70
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile (CID 169417010) is 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile is CN(C)C[C@H]1[C@H]2C[C@H](CN(c3ncnc(N)c3C#N)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile?
The InChIKey is KSJZGGIRDWKBIQ-VRKREXBASA-N. The full InChI is InChI=1S/C19H27N7O/c1-24(2)10-16-13-6-12(15-4-3-5-17(27)26(15)16)8-25(9-13)19-14(7-20)18(21)22-11-23-19/h11-13,15-16H,3-6,8-10H2,1-2H3,(H2,21,22,23)/t12-,13+,15+,16+/m1/s1.
What are the key properties of 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169417010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).