4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile

About 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171606086) has the molecular formula C23H24N7O2P and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name	4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile
PubChem CID	171606086
Molecular Formula	C23H24N7O2P
Molecular Weight	461.47 g/mol
Exact Mass	461.17
IUPAC Name	4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile
SMILES	CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CO3)C1
InChI	InChI=1S/C23H24N7O2P/c1-30-11-14-7-17(8-18-21(14)16(12-30)13-32-18)26-23-25-10-15(9-24)22(29-23)28-19-5-4-6-20(27-19)33(2,3)31/h4-8,10,16H,11-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKey	WWVNRVGNOSUBKO-UHFFFAOYSA-N
XLogP	3.40
TPSA	116.06 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile (CID 171606086) is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CO3)C1.

What is the InChIKey of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is WWVNRVGNOSUBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N7O2P/c1-30-11-14-7-17(8-18-21(14)16(12-30)13-32-18)26-23-25-10-15(9-24)22(29-23)28-19-5-4-6-20(27-19)33(2,3)31/h4-8,10,16H,11-13H2,1-3H3,(H2,25,26,27,28,29).

What are the key properties of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile?

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 461.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(6-methyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-10-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171606086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).