1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

C20H22ClFN6OS — CID 11597549

IUPAC1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCN3CCCC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H22ClFN6OS/c1-27(16-6-4-13(21)12-14(16)22)17-7-5-15-18(25-17)30-20(24-15)26-19(29)23-8-11-28-9-2-3-10-28/h4-7,12H,2-3,8-11H2,1H3,(H2,23,24,26,29)
InChIKeySRTLHGZUDRJCAL-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.47
Rot. Bonds6

About 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11597549) has the molecular formula C20H22ClFN6OS and a molecular weight of 448.96 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11597549
Molecular FormulaC20H22ClFN6OS
Molecular Weight448.96 g/mol
Exact Mass448.12
IUPAC Name1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCN(c1ccc2nc(NC(=O)NCCN3CCCC3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H22ClFN6OS/c1-27(16-6-4-13(21)12-14(16)22)17-7-5-15-18(25-17)30-20(24-15)26-19(29)23-8-11-28-9-2-3-10-28/h4-7,12H,2-3,8-11H2,1H3,(H2,23,24,26,29)
InChIKeySRTLHGZUDRJCAL-UHFFFAOYSA-N
XLogP4.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 11597549) is 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is CN(c1ccc2nc(NC(=O)NCCN3CCCC3)sc2n1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is SRTLHGZUDRJCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6OS/c1-27(16-6-4-13(21)12-14(16)22)17-7-5-15-18(25-17)30-20(24-15)26-19(29)23-8-11-28-9-2-3-10-28/h4-7,12H,2-3,8-11H2,1H3,(H2,23,24,26,29).
What are the key properties of 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 448.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11597549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).