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

C19H26ClFN6S — CID 90895249

IUPAC6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCCN1CCC(N2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1
InChIInChI=1S/C19H26ClFN6S/c1-2-7-25-8-5-12(6-9-25)27-18-16(28-19(27)23)17(22)26(11-24-18)13-3-4-15(21)14(20)10-13/h3-4,10-12,17,19H,2,5-9,22-23H2,1H3
InChIKeyBHOKKJJTBKBDMC-UHFFFAOYSA-N
MW424.98 g/mol
LogP2.95
Rot. Bonds4

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

6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 90895249) has the molecular formula C19H26ClFN6S and a molecular weight of 424.98 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID90895249
Molecular FormulaC19H26ClFN6S
Molecular Weight424.98 g/mol
Exact Mass424.16
IUPAC Name6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCCN1CCC(N2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1
InChIInChI=1S/C19H26ClFN6S/c1-2-7-25-8-5-12(6-9-25)27-18-16(28-19(27)23)17(22)26(11-24-18)13-3-4-15(21)14(20)10-13/h3-4,10-12,17,19H,2,5-9,22-23H2,1H3
InChIKeyBHOKKJJTBKBDMC-UHFFFAOYSA-N
XLogP2.95
TPSA74.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 90895249) is 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-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-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CCCN1CCC(N2C3=C(SC2N)C(N)N(c2ccc(F)c(Cl)c2)C=N3)CC1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is BHOKKJJTBKBDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN6S/c1-2-7-25-8-5-12(6-9-25)27-18-16(28-19(27)23)17(22)26(11-24-18)13-3-4-15(21)14(20)10-13/h3-4,10-12,17,19H,2,5-9,22-23H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 424.98 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-3-(1-propylpiperidin-4-yl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 90895249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).