2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C25H29N8OP — CID 171605868

IUPAC2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(C1)N(C)CC3
InChIInChI=1S/C25H29N8OP/c1-32-14-17-11-19(10-16-8-9-33(2)20(15-32)23(16)17)28-25-27-13-18(12-26)24(31-25)30-21-6-5-7-22(29-21)35(3,4)34/h5-7,10-11,13,20H,8-9,14-15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyLFZQZAZZCSJUKC-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.45
Rot. Bonds5

About 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605868) has the molecular formula C25H29N8OP and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
PubChem CID171605868
Molecular FormulaC25H29N8OP
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(C1)N(C)CC3
InChIInChI=1S/C25H29N8OP/c1-32-14-17-11-19(10-16-8-9-33(2)20(15-32)23(16)17)28-25-27-13-18(12-26)24(31-25)30-21-6-5-7-22(29-21)35(3,4)34/h5-7,10-11,13,20H,8-9,14-15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyLFZQZAZZCSJUKC-UHFFFAOYSA-N
XLogP3.45
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

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
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
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171605710
2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171606080
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile
CID 171605926
2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171605743
4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605754
4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606030
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605694
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755675

Frequently Asked Questions

What is the IUPAC name of 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 171605868) is 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(C1)N(C)CC3.
What is the InChIKey of 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is LFZQZAZZCSJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N8OP/c1-32-14-17-11-19(10-16-8-9-33(2)20(15-32)23(16)17)28-25-27-13-18(12-26)24(31-25)30-21-6-5-7-22(29-21)35(3,4)34/h5-7,10-11,13,20H,8-9,14-15H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).