N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine

C21H18ClFN6O2S — CID 67284925

IUPACN-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C21H18ClFN6O2S/c1-12-2-4-15(5-3-12)32(30,31)29-11-17(16-6-13(22)7-26-21(16)29)19-25-10-18(23)20(28-19)27-14-8-24-9-14/h2-7,10-11,14,24H,8-9H2,1H3,(H,25,27,28)
InChIKeyPBEGSYWKMWGYDY-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.21
Rot. Bonds5

About N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine

N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 67284925) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID67284925
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC NameN-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C21H18ClFN6O2S/c1-12-2-4-15(5-3-12)32(30,31)29-11-17(16-6-13(22)7-26-21(16)29)19-25-10-18(23)20(28-19)27-14-8-24-9-14/h2-7,10-11,14,24H,8-9H2,1H3,(H,25,27,28)
InChIKeyPBEGSYWKMWGYDY-UHFFFAOYSA-N
XLogP3.21
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine (CID 67284925) is N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CNC4)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is PBEGSYWKMWGYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S/c1-12-2-4-15(5-3-12)32(30,31)29-11-17(16-6-13(22)7-26-21(16)29)19-25-10-18(23)20(28-19)27-14-8-24-9-14/h2-7,10-11,14,24H,8-9H2,1H3,(H,25,27,28).
What are the key properties of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 472.93 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 67284925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).