6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

C24H22FN9 — CID 135343348

IUPAC6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F
InChIInChI=1S/C24H22FN9/c1-13-17(9-28-11-19(13)26)16-6-14-7-20(30-10-18(14)24(27)23(16)25)31-21-8-15-2-4-33-5-3-29-22(33)12-34(15)32-21/h3,5-11H,2,4,12,26-27H2,1H3,(H,30,31,32)
InChIKeyRBODUUYNLIJUQS-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.65
Rot. Bonds3

About 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (PubChem CID 135343348) has the molecular formula C24H22FN9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

Molecular Properties

Compound Name6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
PubChem CID135343348
Molecular FormulaC24H22FN9
Molecular Weight455.50 g/mol
Exact Mass455.20
IUPAC Name6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F
InChIInChI=1S/C24H22FN9/c1-13-17(9-28-11-19(13)26)16-6-14-7-20(30-10-18(14)24(27)23(16)25)31-21-8-15-2-4-33-5-3-29-22(33)12-34(15)32-21/h3,5-11H,2,4,12,26-27H2,1H3,(H,30,31,32)
InChIKeyRBODUUYNLIJUQS-UHFFFAOYSA-N
XLogP3.65
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine with MolForge

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Launch Full Analysis

Related Compounds

Avapritinib
CID 118023034
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135343562
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
Aminoquinazoline, 19
CID 24863072
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
CID 134372959
6-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851730
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
3-(6-Quinolylmethyl)-6-[(1-methyl)-4-pyrazolyl][1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405875
6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 59341847
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (CID 135343348) is 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.
What is the SMILES notation for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The canonical SMILES for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F.
What is the InChIKey of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The InChIKey is RBODUUYNLIJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9/c1-13-17(9-28-11-19(13)26)16-6-14-7-20(30-10-18(14)24(27)23(16)25)31-21-8-15-2-4-33-5-3-29-22(33)12-34(15)32-21/h3,5-11H,2,4,12,26-27H2,1H3,(H,30,31,32).
What are the key properties of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine has a molecular weight of 455.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 135343348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).