4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine

C21H26N6O4S — CID 139529949

IUPAC4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC1COCC2COc3c(nc(-c4c(N)cnc5[nH]ccc45)nc3C(C)(C)S(C)(=O)=O)N12
InChIInChI=1S/C21H26N6O4S/c1-11-8-30-9-12-10-31-16-17(21(2,3)32(4,28)29)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22/h5-7,11-12H,8-10,22H2,1-4H3,(H,23,24)
InChIKeyKLAUXXHEXXIKJI-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.87
Rot. Bonds3

About 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine

4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine (PubChem CID 139529949) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound Name4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
PubChem CID139529949
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC1COCC2COc3c(nc(-c4c(N)cnc5[nH]ccc45)nc3C(C)(C)S(C)(=O)=O)N12
InChIInChI=1S/C21H26N6O4S/c1-11-8-30-9-12-10-31-16-17(21(2,3)32(4,28)29)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22/h5-7,11-12H,8-10,22H2,1-4H3,(H,23,24)
InChIKeyKLAUXXHEXXIKJI-UHFFFAOYSA-N
XLogP1.87
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The IUPAC name of 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine (CID 139529949) is 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The canonical SMILES for 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine is CC1COCC2COc3c(nc(-c4c(N)cnc5[nH]ccc45)nc3C(C)(C)S(C)(=O)=O)N12.
What is the InChIKey of 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The InChIKey is KLAUXXHEXXIKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-11-8-30-9-12-10-31-16-17(21(2,3)32(4,28)29)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22/h5-7,11-12H,8-10,22H2,1-4H3,(H,23,24).
What are the key properties of 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 458.54 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 139529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).