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

C19H23ClFN7S — CID 11611833

IUPAC7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCNc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1
InChIInChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-22-19-26-18-16(29-19)17(23-12-24-18)25-13-3-4-15(21)14(20)11-13/h3-4,11-12H,2,5-10H2,1H3,(H2,22,23,24,25,26)
InChIKeyXKSBBTSWXAWBJG-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.67
Rot. Bonds7

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

7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 11611833) has the molecular formula C19H23ClFN7S and a molecular weight of 435.96 g/mol. Its IUPAC name is 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID11611833
Molecular FormulaC19H23ClFN7S
Molecular Weight435.96 g/mol
Exact Mass435.14
IUPAC Name7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCNc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1
InChIInChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-22-19-26-18-16(29-19)17(23-12-24-18)25-13-3-4-15(21)14(20)11-13/h3-4,11-12H,2,5-10H2,1H3,(H2,22,23,24,25,26)
InChIKeyXKSBBTSWXAWBJG-UHFFFAOYSA-N
XLogP3.67
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 11611833) is 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCN(CCCNc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1.
What is the InChIKey of 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is XKSBBTSWXAWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-22-19-26-18-16(29-19)17(23-12-24-18)25-13-3-4-15(21)14(20)11-13/h3-4,11-12H,2,5-10H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
7-N-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 435.96 g/mol, XLogP of 3.67, 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-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 11611833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).