2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone

C26H23ClFN5OS — CID 58114398

IUPAC2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
SMILESCC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1
InChIInChI=1S/C26H23ClFN5OS/c1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28/h2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32)
InChIKeyBGRWRYYYJRNFGI-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.83
Rot. Bonds7

About 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone

2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone (PubChem CID 58114398) has the molecular formula C26H23ClFN5OS and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
PubChem CID58114398
Molecular FormulaC26H23ClFN5OS
Molecular Weight508.02 g/mol
Exact Mass507.13
IUPAC Name2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
SMILESCC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1
InChIInChI=1S/C26H23ClFN5OS/c1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28/h2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32)
InChIKeyBGRWRYYYJRNFGI-UHFFFAOYSA-N
XLogP5.83
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone (CID 58114398) is 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone is CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1.
What is the InChIKey of 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The InChIKey is BGRWRYYYJRNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5OS/c1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28/h2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone has a molecular weight of 508.02 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 58114398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).