1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C28H28FN7OS — CID 136612106

IUPAC1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCC1=NNC(=Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4c(F)cccc4N4CCC4)cc3)n2)C1
InChIInChI=1S/C28H28FN7OS/c1-18-15-25(34-33-18)30-24-17-26(36-13-4-14-36)32-28(31-24)38-20-9-7-19(8-10-20)16-23(37)27-21(29)5-2-6-22(27)35-11-3-12-35/h2,5-10,17H,3-4,11-16H2,1H3,(H,30,31,32,34)
InChIKeyQMFRPHVJRGDIOJ-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.01
Rot. Bonds8

About 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 136612106) has the molecular formula C28H28FN7OS and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID136612106
Molecular FormulaC28H28FN7OS
Molecular Weight529.65 g/mol
Exact Mass529.21
IUPAC Name1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCC1=NNC(=Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4c(F)cccc4N4CCC4)cc3)n2)C1
InChIInChI=1S/C28H28FN7OS/c1-18-15-25(34-33-18)30-24-17-26(36-13-4-14-36)32-28(31-24)38-20-9-7-19(8-10-20)16-23(37)27-21(29)5-2-6-22(27)35-11-3-12-35/h2,5-10,17H,3-4,11-16H2,1H3,(H,30,31,32,34)
InChIKeyQMFRPHVJRGDIOJ-UHFFFAOYSA-N
XLogP5.01
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 136612106) is 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is CC1=NNC(=Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4c(F)cccc4N4CCC4)cc3)n2)C1.
What is the InChIKey of 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is QMFRPHVJRGDIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7OS/c1-18-15-25(34-33-18)30-24-17-26(36-13-4-14-36)32-28(31-24)38-20-9-7-19(8-10-20)16-23(37)27-21(29)5-2-6-22(27)35-11-3-12-35/h2,5-10,17H,3-4,11-16H2,1H3,(H,30,31,32,34).
What are the key properties of 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 529.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 136612106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).