6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine

C22H22FN7O2S — CID 135342642

IUPAC6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)CCC4)ncc2c(N)c1F
InChIInChI=1S/C22H22FN7O2S/c1-12-16(8-26-10-18(12)24)15-5-13-6-19(27-9-17(13)22(25)21(15)23)28-20-7-14-3-2-4-33(31,32)11-30(14)29-20/h5-10H,2-4,11,24-25H2,1H3,(H,27,28,29)
InChIKeyOIHUGMNWCAAWTQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.17
Rot. Bonds3

About 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine

6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine (PubChem CID 135342642) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine.

Molecular Properties

Compound Name6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
PubChem CID135342642
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)CCC4)ncc2c(N)c1F
InChIInChI=1S/C22H22FN7O2S/c1-12-16(8-26-10-18(12)24)15-5-13-6-19(27-9-17(13)22(25)21(15)23)28-20-7-14-3-2-4-33(31,32)11-30(14)29-20/h5-10H,2-4,11,24-25H2,1H3,(H,27,28,29)
InChIKeyOIHUGMNWCAAWTQ-UHFFFAOYSA-N
XLogP3.17
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.17
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)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine (CID 135342642) is 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine.
What is the SMILES notation for 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The canonical SMILES for 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)CCC4)ncc2c(N)c1F.
What is the InChIKey of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The InChIKey is OIHUGMNWCAAWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-12-16(8-26-10-18(12)24)15-5-13-6-19(27-9-17(13)22(25)21(15)23)28-20-7-14-3-2-4-33(31,32)11-30(14)29-20/h5-10H,2-4,11,24-25H2,1H3,(H,27,28,29).
What are the key properties of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
6-(5-amino-4-methyl-3-pyridinyl)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine has a molecular weight of 467.53 g/mol, XLogP of 3.17, 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)-3-N-(7,7-dioxo-4,5,6,8-tetrahydropyrazolo[1,5-c][1,3]thiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine is sourced from PubChem (CID 135342642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).