1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione

C19H28N8O2S2 — CID 129289738

IUPAC1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)N(CCNc1nc(/C(=C/S)NCN3CCCC3)cs1)CN2
InChIInChI=1S/C19H28N8O2S2/c1-24-16-15(17(28)25(2)19(24)29)27(12-22-16)8-5-20-18-23-14(10-31-18)13(9-30)21-11-26-6-3-4-7-26/h9-10,21-22,30H,3-8,11-12H2,1-2H3,(H,20,23)/b13-9-
InChIKeyJKDBQNJROUNUMQ-LCYFTJDESA-N
MW464.62 g/mol
LogP0.71
Rot. Bonds8

About 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione

1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione (PubChem CID 129289738) has the molecular formula C19H28N8O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione
PubChem CID129289738
Molecular FormulaC19H28N8O2S2
Molecular Weight464.62 g/mol
Exact Mass464.18
IUPAC Name1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)N(CCNc1nc(/C(=C/S)NCN3CCCC3)cs1)CN2
InChIInChI=1S/C19H28N8O2S2/c1-24-16-15(17(28)25(2)19(24)29)27(12-22-16)8-5-20-18-23-14(10-31-18)13(9-30)21-11-26-6-3-4-7-26/h9-10,21-22,30H,3-8,11-12H2,1-2H3,(H,20,23)/b13-9-
InChIKeyJKDBQNJROUNUMQ-LCYFTJDESA-N
XLogP0.71
TPSA99.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione (CID 129289738) is 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(C)c1=O)N(CCNc1nc(/C(=C/S)NCN3CCCC3)cs1)CN2.
What is the InChIKey of 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione?
The InChIKey is JKDBQNJROUNUMQ-LCYFTJDESA-N. The full InChI is InChI=1S/C19H28N8O2S2/c1-24-16-15(17(28)25(2)19(24)29)27(12-22-16)8-5-20-18-23-14(10-31-18)13(9-30)21-11-26-6-3-4-7-26/h9-10,21-22,30H,3-8,11-12H2,1-2H3,(H,20,23)/b13-9-.
What are the key properties of 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione?
1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 464.62 g/mol, XLogP of 0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129289738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).