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

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

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 171606089) has the molecular formula C24H26N7OP and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name	4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
PubChem CID	171606089
Molecular Formula	C24H26N7OP
Molecular Weight	459.49 g/mol
Exact Mass	459.19
IUPAC Name	4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
SMILES	CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2[C@H](CC3)C1
InChI	InChI=1S/C24H26N7OP/c1-31-13-16-8-7-15-9-19(10-17(14-31)22(15)16)27-24-26-12-18(11-25)23(30-24)29-20-5-4-6-21(28-20)33(2,3)32/h4-6,9-10,12,16H,7-8,13-14H2,1-3H3,(H2,26,27,28,29,30)/t16-/m1/s1
InChIKey	TVIXGWYZJCTBHX-MRXNPFEDSA-N
XLogP	3.95
TPSA	106.83 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile (CID 171606089) is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2[C@H](CC3)C1.

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

The InChIKey is TVIXGWYZJCTBHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N7OP/c1-31-13-16-8-7-15-9-19(10-17(14-31)22(15)16)27-24-26-12-18(11-25)23(30-24)29-20-5-4-6-21(28-20)33(2,3)32/h4-6,9-10,12,16H,7-8,13-14H2,1-3H3,(H2,26,27,28,29,30)/t16-/m1/s1.

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

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 459.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171606089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).