N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide

C24H23F2N7OS — CID 173497658

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
SMILESCC1CC(=Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cc(F)ccc4F)cc3)n2)NN1
InChIInChI=1S/C24H23F2N7OS/c1-14-11-21(32-31-14)28-20-13-22(33-9-2-10-33)30-24(29-20)35-17-6-4-16(5-7-17)27-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14,31H,2,9-11H2,1H3,(H,27,34)(H,28,29,30,32)
InChIKeyNDYAZHZPTCKQGB-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.28
Rot. Bonds6

About N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide (PubChem CID 173497658) has the molecular formula C24H23F2N7OS and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
PubChem CID173497658
Molecular FormulaC24H23F2N7OS
Molecular Weight495.56 g/mol
Exact Mass495.17
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
SMILESCC1CC(=Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cc(F)ccc4F)cc3)n2)NN1
InChIInChI=1S/C24H23F2N7OS/c1-14-11-21(32-31-14)28-20-13-22(33-9-2-10-33)30-24(29-20)35-17-6-4-16(5-7-17)27-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14,31H,2,9-11H2,1H3,(H,27,34)(H,28,29,30,32)
InChIKeyNDYAZHZPTCKQGB-UHFFFAOYSA-N
XLogP4.28
TPSA94.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide (CID 173497658) is N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide is CC1CC(=Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cc(F)ccc4F)cc3)n2)NN1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The InChIKey is NDYAZHZPTCKQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7OS/c1-14-11-21(32-31-14)28-20-13-22(33-9-2-10-33)30-24(29-20)35-17-6-4-16(5-7-17)27-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14,31H,2,9-11H2,1H3,(H,27,34)(H,28,29,30,32).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 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-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 173497658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).