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

C26H27FN8OS — CID 167248491

IUPAC4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCN1CCc2ccc(Nc3ncc(-c4ccc(F)nc4)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C26H27FN8OS/c1-35-12-11-17-7-9-20(13-19(17)16-35)30-26-29-15-21(18-8-10-22(27)28-14-18)25(33-26)32-23-5-4-6-24(31-23)34-37(2,3)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyFTHXFNKCUMPIBK-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.91
Rot. Bonds6

About 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 167248491) has the molecular formula C26H27FN8OS and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
PubChem CID167248491
Molecular FormulaC26H27FN8OS
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
SMILESCN1CCc2ccc(Nc3ncc(-c4ccc(F)nc4)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C26H27FN8OS/c1-35-12-11-17-7-9-20(13-19(17)16-35)30-26-29-15-21(18-8-10-22(27)28-14-18)25(33-26)32-23-5-4-6-24(31-23)34-37(2,3)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyFTHXFNKCUMPIBK-UHFFFAOYSA-N
XLogP4.91
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 167248491) is 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is CN1CCc2ccc(Nc3ncc(-c4ccc(F)nc4)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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is FTHXFNKCUMPIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8OS/c1-35-12-11-17-7-9-20(13-19(17)16-35)30-26-29-15-21(18-8-10-22(27)28-14-18)25(33-26)32-23-5-4-6-24(31-23)34-37(2,3)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of 4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 518.62 g/mol, XLogP of 4.91, 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-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167248491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).