2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C18H12F3IN6S — CID 89302741

IUPAC2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(I)c1Nc1nc2c(Nc3ccc(C(F)(F)F)nc3)ncnc2s1
InChIInChI=1S/C18H12F3IN6S/c1-9-3-2-4-11(22)13(9)27-17-28-14-15(24-8-25-16(14)29-17)26-10-5-6-12(23-7-10)18(19,20)21/h2-8H,1H3,(H,27,28)(H,24,25,26)
InChIKeyGDPWJXWMZKVBHQ-UHFFFAOYSA-N
MW528.30 g/mol
LogP5.90
Rot. Bonds4

About 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 89302741) has the molecular formula C18H12F3IN6S and a molecular weight of 528.30 g/mol. Its IUPAC name is 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID89302741
Molecular FormulaC18H12F3IN6S
Molecular Weight528.30 g/mol
Exact Mass527.98
IUPAC Name2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(I)c1Nc1nc2c(Nc3ccc(C(F)(F)F)nc3)ncnc2s1
InChIInChI=1S/C18H12F3IN6S/c1-9-3-2-4-11(22)13(9)27-17-28-14-15(24-8-25-16(14)29-17)26-10-5-6-12(23-7-10)18(19,20)21/h2-8H,1H3,(H,27,28)(H,24,25,26)
InChIKeyGDPWJXWMZKVBHQ-UHFFFAOYSA-N
XLogP5.90
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.30
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 89302741) is 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1cccc(I)c1Nc1nc2c(Nc3ccc(C(F)(F)F)nc3)ncnc2s1.
What is the InChIKey of 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is GDPWJXWMZKVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3IN6S/c1-9-3-2-4-11(22)13(9)27-17-28-14-15(24-8-25-16(14)29-17)26-10-5-6-12(23-7-10)18(19,20)21/h2-8H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 528.30 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 89302741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).