6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C19H27ClFN7S — CID 90821118

IUPAC6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCN2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1
InChIInChI=1S/C19H27ClFN7S/c1-25-7-9-26(10-8-25)5-2-6-27-18-16(29-19(27)23)17(22)28(12-24-18)13-3-4-15(21)14(20)11-13/h3-4,11-12,17,19H,2,5-10,22-23H2,1H3
InChIKeyDPQPDQQQFHGXEB-UHFFFAOYSA-N
MW439.99 g/mol
LogP1.71
Rot. Bonds5

About 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 90821118) has the molecular formula C19H27ClFN7S and a molecular weight of 439.99 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID90821118
Molecular FormulaC19H27ClFN7S
Molecular Weight439.99 g/mol
Exact Mass439.17
IUPAC Name6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCN2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1
InChIInChI=1S/C19H27ClFN7S/c1-25-7-9-26(10-8-25)5-2-6-27-18-16(29-19(27)23)17(22)28(12-24-18)13-3-4-15(21)14(20)11-13/h3-4,11-12,17,19H,2,5-10,22-23H2,1H3
InChIKeyDPQPDQQQFHGXEB-UHFFFAOYSA-N
XLogP1.71
TPSA77.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 90821118) is 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCN(CCCN2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is DPQPDQQQFHGXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN7S/c1-25-7-9-26(10-8-25)5-2-6-27-18-16(29-19(27)23)17(22)28(12-24-18)13-3-4-15(21)14(20)11-13/h3-4,11-12,17,19H,2,5-10,22-23H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 439.99 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 90821118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).