2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide

C28H33FN8OS — CID 71194477

IUPAC2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
SMILESCC1CC(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)N(C)N1
InChIInChI=1S/C28H33FN8OS/c1-18-16-24(35(2)34-18)31-23-17-25(37-14-5-15-37)33-28(32-23)39-20-10-8-19(9-11-20)30-27(38)26-21(29)6-3-7-22(26)36-12-4-13-36/h3,6-11,17-18,24,34H,4-5,12-16H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyCUYUVUCGMQXQKO-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.41
Rot. Bonds8

About 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide

2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide (PubChem CID 71194477) has the molecular formula C28H33FN8OS and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
PubChem CID71194477
Molecular FormulaC28H33FN8OS
Molecular Weight548.69 g/mol
Exact Mass548.25
IUPAC Name2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
SMILESCC1CC(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)N(C)N1
InChIInChI=1S/C28H33FN8OS/c1-18-16-24(35(2)34-18)31-23-17-25(37-14-5-15-37)33-28(32-23)39-20-10-8-19(9-11-20)30-27(38)26-21(29)6-3-7-22(26)36-12-4-13-36/h3,6-11,17-18,24,34H,4-5,12-16H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyCUYUVUCGMQXQKO-UHFFFAOYSA-N
XLogP4.41
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide (CID 71194477) is 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide is CC1CC(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)N(C)N1.
What is the InChIKey of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The InChIKey is CUYUVUCGMQXQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8OS/c1-18-16-24(35(2)34-18)31-23-17-25(37-14-5-15-37)33-28(32-23)39-20-10-8-19(9-11-20)30-27(38)26-21(29)6-3-7-22(26)36-12-4-13-36/h3,6-11,17-18,24,34H,4-5,12-16H2,1-2H3,(H,30,38)(H,31,32,33).
What are the key properties of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide has a molecular weight of 548.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(2,5-dimethylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide is sourced from PubChem (CID 71194477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).