4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile

About 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile

4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile (PubChem CID 175642363) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name	4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile
PubChem CID	175642363
Molecular Formula	C21H19N7O
Molecular Weight	385.43 g/mol
Exact Mass	385.17
IUPAC Name	4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile
SMILES	N#Cc1c(N)ncnc1N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2
InChI	InChI=1S/C21H19N7O/c22-7-17-20(23)25-12-26-21(17)27-9-13-4-16(11-27)18-5-15(6-19(29)28(18)10-13)14-2-1-3-24-8-14/h1-3,5-6,8,12-13,16H,4,9-11H2,(H2,23,25,26)/t13-,16+/m0/s1
InChIKey	MJMSMXDMJTYNJU-XJKSGUPXSA-N
XLogP	1.78
TPSA	113.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile (CID 175642363) is 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2.

What is the InChIKey of 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile?

The InChIKey is MJMSMXDMJTYNJU-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H19N7O/c22-7-17-20(23)25-12-26-21(17)27-9-13-4-16(11-27)18-5-15(6-19(29)28(18)10-13)14-2-1-3-24-8-14/h1-3,5-6,8,12-13,16H,4,9-11H2,(H2,23,25,26)/t13-,16+/m0/s1.

What are the key properties of 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile?

4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile has a molecular weight of 385.43 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175642363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).