7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C23H19ClFN7S — CID 44592375

IUPAC7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C23H19ClFN7S/c1-2-19-26-9-10-32(19)12-14-3-5-15(6-4-14)30-23-31-22-20(33-23)21(27-13-28-22)29-16-7-8-18(25)17(24)11-16/h3-11,13H,2,12H2,1H3,(H2,27,28,29,30,31)
InChIKeyYWBUMHFXOAMBLH-UHFFFAOYSA-N
MW479.97 g/mol
LogP6.17
Rot. Bonds7

About 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 44592375) has the molecular formula C23H19ClFN7S and a molecular weight of 479.97 g/mol. Its IUPAC name is 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID44592375
Molecular FormulaC23H19ClFN7S
Molecular Weight479.97 g/mol
Exact Mass479.11
IUPAC Name7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIInChI=1S/C23H19ClFN7S/c1-2-19-26-9-10-32(19)12-14-3-5-15(6-4-14)30-23-31-22-20(33-23)21(27-13-28-22)29-16-7-8-18(25)17(24)11-16/h3-11,13H,2,12H2,1H3,(H2,27,28,29,30,31)
InChIKeyYWBUMHFXOAMBLH-UHFFFAOYSA-N
XLogP6.17
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 44592375) is 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CCc1nccn1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1.
What is the InChIKey of 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is YWBUMHFXOAMBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7S/c1-2-19-26-9-10-32(19)12-14-3-5-15(6-4-14)30-23-31-22-20(33-23)21(27-13-28-22)29-16-7-8-18(25)17(24)11-16/h3-11,13H,2,12H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 479.97 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 44592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).