4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

C28H29N7OS — CID 171605875

IUPAC4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(-c4c[nH]c5c(N=S(C)(C)=O)cccc45)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C28H29N7OS/c1-35-15-18-7-4-6-17-10-21(11-19(16-35)25(17)18)32-28-31-13-20(12-29)26(33-28)23-14-30-27-22(23)8-5-9-24(27)34-37(2,3)36/h5,8-11,13-14,18,30H,4,6-7,15-16H2,1-3H3,(H,31,32,33)
InChIKeyLMMLLGYEHQVAJH-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.46
Rot. Bonds4

About 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605875) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
PubChem CID171605875
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(-c4c[nH]c5c(N=S(C)(C)=O)cccc45)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C28H29N7OS/c1-35-15-18-7-4-6-17-10-21(11-19(16-35)25(17)18)32-28-31-13-20(12-29)26(33-28)23-14-30-27-22(23)8-5-9-24(27)34-37(2,3)36/h5,8-11,13-14,18,30H,4,6-7,15-16H2,1-3H3,(H,31,32,33)
InChIKeyLMMLLGYEHQVAJH-UHFFFAOYSA-N
XLogP5.46
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606118
4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605720
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethenyl-2-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605937
4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
(9aR)-N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 171606989
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-[(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-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
CID 171605779
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171606041
2-[(6-cyclopropyl-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605791
4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605698

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (CID 171605875) is 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(-c4c[nH]c5c(N=S(C)(C)=O)cccc45)n3)cc3c2C(CCC3)C1.
What is the InChIKey of 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is LMMLLGYEHQVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-35-15-18-7-4-6-17-10-21(11-19(16-35)25(17)18)32-28-31-13-20(12-29)26(33-28)23-14-30-27-22(23)8-5-9-24(27)34-37(2,3)36/h5,8-11,13-14,18,30H,4,6-7,15-16H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 511.66 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).