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

C25H23F2N7OS — CID 16719225

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H23F2N7OS/c1-15-13-21(32-31-15)28-20-14-22(34-11-4-12-34)30-25(29-20)36-17-9-7-16(8-10-17)33(2)24(35)23-18(26)5-3-6-19(23)27/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyACILVXDWPMWGGS-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.17
Rot. Bonds7

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

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide (PubChem CID 16719225) has the molecular formula C25H23F2N7OS and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide
PubChem CID16719225
Molecular FormulaC25H23F2N7OS
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H23F2N7OS/c1-15-13-21(32-31-15)28-20-14-22(34-11-4-12-34)30-25(29-20)36-17-9-7-16(8-10-17)33(2)24(35)23-18(26)5-3-6-19(23)27/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyACILVXDWPMWGGS-UHFFFAOYSA-N
XLogP5.17
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide (CID 16719225) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide?
The InChIKey is ACILVXDWPMWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c1-15-13-21(32-31-15)28-20-14-22(34-11-4-12-34)30-25(29-20)36-17-9-7-16(8-10-17)33(2)24(35)23-18(26)5-3-6-19(23)27/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide has a molecular weight of 507.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 16719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).