5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine

C24H18ClFN6S — CID 137430582

IUPAC5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine
SMILESCc1ncc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)s1
InChIInChI=1S/C24H18ClFN6S/c1-13-29-12-19(33-13)22-21(16-9-15-3-2-8-28-20(15)18(25)10-16)32-24(23(27)31-22)30-11-14-4-6-17(26)7-5-14/h2-10,12H,11H2,1H3,(H2,27,31)(H,30,32)
InChIKeyTVAJHMCTFLNSHQ-UHFFFAOYSA-N
MW476.97 g/mol
LogP6.11
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine (PubChem CID 137430582) has the molecular formula C24H18ClFN6S and a molecular weight of 476.97 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine
PubChem CID137430582
Molecular FormulaC24H18ClFN6S
Molecular Weight476.97 g/mol
Exact Mass476.10
IUPAC Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine
SMILESCc1ncc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)s1
InChIInChI=1S/C24H18ClFN6S/c1-13-29-12-19(33-13)22-21(16-9-15-3-2-8-28-20(15)18(25)10-16)32-24(23(27)31-22)30-11-14-4-6-17(26)7-5-14/h2-10,12H,11H2,1H3,(H2,27,31)(H,30,32)
InChIKeyTVAJHMCTFLNSHQ-UHFFFAOYSA-N
XLogP6.11
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine (CID 137430582) is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine is Cc1ncc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)s1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine?
The InChIKey is TVAJHMCTFLNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6S/c1-13-29-12-19(33-13)22-21(16-9-15-3-2-8-28-20(15)18(25)10-16)32-24(23(27)31-22)30-11-14-4-6-17(26)7-5-14/h2-10,12H,11H2,1H3,(H2,27,31)(H,30,32).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine has a molecular weight of 476.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrazine-2,3-diamine is sourced from PubChem (CID 137430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).