2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide

C27H27FN8OS — CID 16719223

IUPAC2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)n[nH]1
InChIInChI=1S/C27H27FN8OS/c1-17-15-23(34-33-17)30-22-16-24(36-13-4-14-36)32-27(31-22)38-19-9-7-18(8-10-19)29-26(37)25-20(28)5-2-6-21(25)35-11-3-12-35/h2,5-10,15-16H,3-4,11-14H2,1H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyBVWDMFLMBUHIIM-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.21
Rot. Bonds8

About 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide

2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide (PubChem CID 16719223) has the molecular formula C27H27FN8OS and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
PubChem CID16719223
Molecular FormulaC27H27FN8OS
Molecular Weight530.63 g/mol
Exact Mass530.20
IUPAC Name2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)n[nH]1
InChIInChI=1S/C27H27FN8OS/c1-17-15-23(34-33-17)30-22-16-24(36-13-4-14-36)32-27(31-22)38-19-9-7-18(8-10-19)29-26(37)25-20(28)5-2-6-21(25)35-11-3-12-35/h2,5-10,15-16H,3-4,11-14H2,1H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyBVWDMFLMBUHIIM-UHFFFAOYSA-N
XLogP5.21
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide (CID 16719223) is 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4N4CCC4)cc3)n2)n[nH]1.
What is the InChIKey of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
The InChIKey is BVWDMFLMBUHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8OS/c1-17-15-23(34-33-17)30-22-16-24(36-13-4-14-36)32-27(31-22)38-19-9-7-18(8-10-19)29-26(37)25-20(28)5-2-6-21(25)35-11-3-12-35/h2,5-10,15-16H,3-4,11-14H2,1H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide?
2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide has a molecular weight of 530.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-6-fluorobenzamide is sourced from PubChem (CID 16719223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).