N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H16N6OS — CID 159069589

IUPACN-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1nc2c(cc1Nc1ncnc3sc4c(c13)CCNC4)C=NC2
InChIInChI=1S/C17H16N6OS/c1-24-16-11(4-9-5-19-6-12(9)23-16)22-15-14-10-2-3-18-7-13(10)25-17(14)21-8-20-15/h4-5,8,18H,2-3,6-7H2,1H3,(H,20,21,22)
InChIKeyKXLVVZODLGHOIC-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.42
Rot. Bonds3

About N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 159069589) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID159069589
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC NameN-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1nc2c(cc1Nc1ncnc3sc4c(c13)CCNC4)C=NC2
InChIInChI=1S/C17H16N6OS/c1-24-16-11(4-9-5-19-6-12(9)23-16)22-15-14-10-2-3-18-7-13(10)25-17(14)21-8-20-15/h4-5,8,18H,2-3,6-7H2,1H3,(H,20,21,22)
InChIKeyKXLVVZODLGHOIC-UHFFFAOYSA-N
XLogP2.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158162880
[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159246670
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
ethyl 4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 123844343
1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
CID 159835012
(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride
CID 158988357
N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 157054248
[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 87056932
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 87057004
N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158791091
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 159626957

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 159069589) is N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is COc1nc2c(cc1Nc1ncnc3sc4c(c13)CCNC4)C=NC2.
What is the InChIKey of N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is KXLVVZODLGHOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-24-16-11(4-9-5-19-6-12(9)23-16)22-15-14-10-2-3-18-7-13(10)25-17(14)21-8-20-15/h4-5,8,18H,2-3,6-7H2,1H3,(H,20,21,22).
What are the key properties of N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 352.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 159069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).