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

C19H23ClFN7S — CID 87839031

IUPAC5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCNc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1
InChIInChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-23-19-26-18-15(29-19)16(22)24-17(25-18)12-3-4-14(21)13(20)11-12/h3-4,11H,2,5-10H2,1H3,(H3,22,23,24,25,26)
InChIKeyYWEMTZKOAKXZPR-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.18
Rot. Bonds6

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

5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 87839031) has the molecular formula C19H23ClFN7S and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-(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 Name5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID87839031
Molecular FormulaC19H23ClFN7S
Molecular Weight435.96 g/mol
Exact Mass435.14
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCNc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1
InChIInChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-23-19-26-18-15(29-19)16(22)24-17(25-18)12-3-4-14(21)13(20)11-12/h3-4,11H,2,5-10H2,1H3,(H3,22,23,24,25,26)
InChIKeyYWEMTZKOAKXZPR-UHFFFAOYSA-N
XLogP3.18
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.18
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 5-(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 5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 87839031) is 5-(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 5-(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 5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCN(CCCNc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1.
What is the InChIKey of 5-(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 YWEMTZKOAKXZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7S/c1-27-7-9-28(10-8-27)6-2-5-23-19-26-18-15(29-19)16(22)24-17(25-18)12-3-4-14(21)13(20)11-12/h3-4,11H,2,5-10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
5-(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 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 87839031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).