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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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