6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine

C23H25FN8O2S — CID 135342762

IUPAC6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2c(N)c1F
InChIInChI=1S/C23H25FN8O2S/c1-12-10-31(3)35(33,34)11-32-19(12)6-21(30-32)29-20-5-14-4-15(16-7-27-9-18(25)13(16)2)22(24)23(26)17(14)8-28-20/h4-9,12H,10-11,25-26H2,1-3H3,(H,28,29,30)
InChIKeyNITLTJFTDRPCMU-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.19
Rot. Bonds3

About 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine

6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine (PubChem CID 135342762) has the molecular formula C23H25FN8O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine.

Molecular Properties

Compound Name6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
PubChem CID135342762
Molecular FormulaC23H25FN8O2S
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2c(N)c1F
InChIInChI=1S/C23H25FN8O2S/c1-12-10-31(3)35(33,34)11-32-19(12)6-21(30-32)29-20-5-14-4-15(16-7-27-9-18(25)13(16)2)22(24)23(26)17(14)8-28-20/h4-9,12H,10-11,25-26H2,1-3H3,(H,28,29,30)
InChIKeyNITLTJFTDRPCMU-UHFFFAOYSA-N
XLogP3.19
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.19
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-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-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-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine (CID 135342762) is 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine.
What is the SMILES notation for 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The canonical SMILES for 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2c(N)c1F.
What is the InChIKey of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
The InChIKey is NITLTJFTDRPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2S/c1-12-10-31(3)35(33,34)11-32-19(12)6-21(30-32)29-20-5-14-4-15(16-7-27-9-18(25)13(16)2)22(24)23(26)17(14)8-28-20/h4-9,12H,10-11,25-26H2,1-3H3,(H,28,29,30).
What are the key properties of 6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine?
6-(5-amino-4-methyl-3-pyridinyl)-3-N-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine has a molecular weight of 496.57 g/mol, XLogP of 3.19, 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-(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)-7-fluoroisoquinoline-3,8-diamine is sourced from PubChem (CID 135342762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).