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

C24H26N8O3S — CID 171729621

IUPACN-[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
SMILESCN1CCC2Oc3cc(Nc4ncc5cnn(-c6cccc(N=S(C)(C)=O)n6)c5n4)ccc3OC2C1
InChIInChI=1S/C24H26N8O3S/c1-31-10-9-18-20(14-31)35-17-8-7-16(11-19(17)34-18)27-24-25-12-15-13-26-32(23(15)29-24)22-6-4-5-21(28-22)30-36(2,3)33/h4-8,11-13,18,20H,9-10,14H2,1-3H3,(H,25,27,29)
InChIKeyGUBMNBPUNDSIAB-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.16
Rot. Bonds4

About 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

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 (PubChem CID 171729621) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171729621
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC NameN-[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
SMILESCN1CCC2Oc3cc(Nc4ncc5cnn(-c6cccc(N=S(C)(C)=O)n6)c5n4)ccc3OC2C1
InChIInChI=1S/C24H26N8O3S/c1-31-10-9-18-20(14-31)35-17-8-7-16(11-19(17)34-18)27-24-25-12-15-13-26-32(23(15)29-24)22-6-4-5-21(28-22)30-36(2,3)33/h4-8,11-13,18,20H,9-10,14H2,1-3H3,(H,25,27,29)
InChIKeyGUBMNBPUNDSIAB-UHFFFAOYSA-N
XLogP3.16
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-N-(1-methylindol-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729624
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
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
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
(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
[(5S,6S)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-6H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 176715421
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
N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-oxa-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8,12-tetraen-7-amine
CID 171606928
(5R)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(methoxymethyl)-5-methyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715275
5-cyclopropyl-4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 167248397
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2Oc3cc(Nc4ncc5cnn(-c6cccc(N=S(C)(C)=O)n6)c5n4)ccc3OC2C1.
What is the InChIKey of 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?
The InChIKey is GUBMNBPUNDSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-31-10-9-18-20(14-31)35-17-8-7-16(11-19(17)34-18)27-24-25-12-15-13-26-32(23(15)29-24)22-6-4-5-21(28-22)30-36(2,3)33/h4-8,11-13,18,20H,9-10,14H2,1-3H3,(H,25,27,29).
What are the key properties of 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?
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 has a molecular weight of 506.59 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171729621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).