N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

C18H11ClF3N5OS — CID 86662823

IUPACN-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Cl)n3)sc2n1
InChIInChI=1S/C18H11ClF3N5OS/c1-28-14-7-6-11-15(27-14)29-17(23-11)26-13-8-12(24-16(19)25-13)18(21,22)9-2-4-10(20)5-3-9/h2-8H,1H3,(H,23,24,25,26)
InChIKeyQBVNUGYGRCMSDH-UHFFFAOYSA-N
MW437.83 g/mol
LogP5.17
Rot. Bonds5

About N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 86662823) has the molecular formula C18H11ClF3N5OS and a molecular weight of 437.83 g/mol. Its IUPAC name is N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID86662823
Molecular FormulaC18H11ClF3N5OS
Molecular Weight437.83 g/mol
Exact Mass437.03
IUPAC NameN-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Cl)n3)sc2n1
InChIInChI=1S/C18H11ClF3N5OS/c1-28-14-7-6-11-15(27-14)29-17(23-11)26-13-8-12(24-16(19)25-13)18(21,22)9-2-4-10(20)5-3-9/h2-8H,1H3,(H,23,24,25,26)
InChIKeyQBVNUGYGRCMSDH-UHFFFAOYSA-N
XLogP5.17
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 86662823) is N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(Cl)n3)sc2n1.
What is the InChIKey of N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is QBVNUGYGRCMSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5OS/c1-28-14-7-6-11-15(27-14)29-17(23-11)26-13-8-12(24-16(19)25-13)18(21,22)9-2-4-10(20)5-3-9/h2-8H,1H3,(H,23,24,25,26).
What are the key properties of N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 437.83 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-4-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 86662823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).