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4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

C23H30N7O2PS — CID 171575493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCN1CCc2ccc(Nc3ncc(P(C)(C)=O)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C23H30N7O2PS/c1-30-12-11-16-9-10-18(13-17(16)15-30)25-23-24-14-19(33(2,3)31)22(28-23)27-20-7-6-8-21(26-20)29-34(4,5)32/h6-10,13-14H,11-12,15H2,1-5H3,(H2,24,25,26,27,28)
InChIKeyRTPBMNYMNBCAMP-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.95
Rot. Bonds6

About 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 171575493) has the molecular formula C23H30N7O2PS and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID171575493
Molecular FormulaC23H30N7O2PS
Molecular Weight499.58 g/mol
Exact Mass499.19
IUPAC Name4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCN1CCc2ccc(Nc3ncc(P(C)(C)=O)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C23H30N7O2PS/c1-30-12-11-16-9-10-18(13-17(16)15-30)25-23-24-14-19(33(2,3)31)22(28-23)27-20-7-6-8-21(26-20)29-34(4,5)32/h6-10,13-14H,11-12,15H2,1-5H3,(H2,24,25,26,27,28)
InChIKeyRTPBMNYMNBCAMP-UHFFFAOYSA-N
XLogP3.95
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 171575493) is 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is CN1CCc2ccc(Nc3ncc(P(C)(C)=O)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1.
What is the InChIKey of 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is RTPBMNYMNBCAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N7O2PS/c1-30-12-11-16-9-10-18(13-17(16)15-30)25-23-24-14-19(33(2,3)31)22(28-23)27-20-7-6-8-21(26-20)29-34(4,5)32/h6-10,13-14H,11-12,15H2,1-5H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 499.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171575493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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