1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C21H20N8OS — CID 171729624

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1ccc2ccc(Nc3ncc4cnn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc21
InChIInChI=1S/C21H20N8OS/c1-28-10-9-14-7-8-16(11-17(14)28)24-21-22-12-15-13-23-29(20(15)26-21)19-6-4-5-18(25-19)27-31(2,3)30/h4-13H,1-3H3,(H,22,24,26)
InChIKeyAXHGWBSPNZBHRK-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.80
Rot. Bonds4

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 171729624) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID171729624
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1ccc2ccc(Nc3ncc4cnn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc21
InChIInChI=1S/C21H20N8OS/c1-28-10-9-14-7-8-16(11-17(14)28)24-21-22-12-15-13-23-29(20(15)26-21)19-6-4-5-18(25-19)27-31(2,3)30/h4-13H,1-3H3,(H,22,24,26)
InChIKeyAXHGWBSPNZBHRK-UHFFFAOYSA-N
XLogP3.80
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridin-7-amine
CID 171729621
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729646
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 155161223
4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
CID 134184724
N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161347
6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161321
7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine
CID 155161151
2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
CID 134184486
1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729602
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-iodo-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575389
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 134184606

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 171729624) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1ccc2ccc(Nc3ncc4cnn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc21.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is AXHGWBSPNZBHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-28-10-9-14-7-8-16(11-17(14)28)24-21-22-12-15-13-23-29(20(15)26-21)19-6-4-5-18(25-19)27-31(2,3)30/h4-13H,1-3H3,(H,22,24,26).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 432.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 171729624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).