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

C24H25F2N7OS — CID 173497636

IUPACN-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
SMILESCC(N)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3cc(F)ccc3F)cc2)n1
InChIInChI=1S/C24H25F2N7OS/c1-14(27)11-20(28)30-21-13-22(33-9-2-10-33)32-24(31-21)35-17-6-4-16(5-7-17)29-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14H,2,9-11,27H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyYKCPJJPISQQORO-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.09
Rot. Bonds8

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

N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide (PubChem CID 173497636) has the molecular formula C24H25F2N7OS and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
PubChem CID173497636
Molecular FormulaC24H25F2N7OS
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide
SMILESCC(N)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3cc(F)ccc3F)cc2)n1
InChIInChI=1S/C24H25F2N7OS/c1-14(27)11-20(28)30-21-13-22(33-9-2-10-33)32-24(31-21)35-17-6-4-16(5-7-17)29-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14H,2,9-11,27H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyYKCPJJPISQQORO-UHFFFAOYSA-N
XLogP4.09
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide (CID 173497636) is N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide is CC(N)CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3cc(F)ccc3F)cc2)n1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
The InChIKey is YKCPJJPISQQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7OS/c1-14(27)11-20(28)30-21-13-22(33-9-2-10-33)32-24(31-21)35-17-6-4-16(5-7-17)29-23(34)18-12-15(25)3-8-19(18)26/h3-8,12-14H,2,9-11,27H2,1H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide?
N-[4-[4-(azetidin-1-yl)-6-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide has a molecular weight of 497.58 g/mol, XLogP of 4.09, 8 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-(1,3-diaminobutylideneamino)pyrimidin-2-yl]sulfanylphenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 173497636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).