4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile

C22H22N8O2S — CID 134184724

IUPAC4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(C#N)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C22H22N8O2S/c1-14(2)29-21(31)17-13-24-22(25-16-10-8-15(12-23)9-11-16)27-20(17)30(29)19-7-5-6-18(26-19)28-33(3,4)32/h5-11,13-14H,1-4H3,(H,24,25,27)
InChIKeyQNRSOCBEQAARSV-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.53
Rot. Bonds5

About 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile

4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile (PubChem CID 134184724) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
PubChem CID134184724
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(C#N)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C22H22N8O2S/c1-14(2)29-21(31)17-13-24-22(25-16-10-8-15(12-23)9-11-16)27-20(17)30(29)19-7-5-6-18(26-19)28-33(3,4)32/h5-11,13-14H,1-4H3,(H,24,25,27)
InChIKeyQNRSOCBEQAARSV-UHFFFAOYSA-N
XLogP3.53
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile 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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184602
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
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184712
1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 139389827
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
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
2-tert-butyl-6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-4-carbonitrile
CID 155203081
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536477
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 139434580
1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride
CID 138522866
1-(6-tert-butyl-2-pyridinyl)-6-(2,3-dihydro-1H-indol-5-ylamino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536197
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170043707

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile?
The IUPAC name of 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) is 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc(C#N)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile?
The InChIKey is QNRSOCBEQAARSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c1-14(2)29-21(31)17-13-24-22(25-16-10-8-15(12-23)9-11-16)27-20(17)30(29)19-7-5-6-18(26-19)28-33(3,4)32/h5-11,13-14H,1-4H3,(H,24,25,27).
What are the key properties of 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile?
4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile has a molecular weight of 462.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile is sourced from PubChem (CID 134184724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).