N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C20H22F3N7OS — CID 171924204

About N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 171924204) has the molecular formula C20H22F3N7OS and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
• PubChem CID: 171924204
• Molecular Formula: C20H22F3N7OS
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.16
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
• SMILES: C/C(N)=C/C(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
• InChI: InChI=1S/C20H22F3N7OS/c1-12(24)9-15(25)27-16-10-17(30-7-2-8-30)29-19(28-16)32-14-5-3-13(4-6-14)26-18(31)11-20(21,22)23/h3-6,9-10H,2,7-8,11,24H2,1H3,(H,26,31)(H2,25,27,28,29)/b12-9-
• InChIKey: BBCXPKOKHGKMQY-XFXZXTDPSA-N
• XLogP: 3.58
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 171924204) is N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is C/C(N)=C/C(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.

What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The InChIKey is BBCXPKOKHGKMQY-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H22F3N7OS/c1-12(24)9-15(25)27-16-10-17(30-7-2-8-30)29-19(28-16)32-14-5-3-13(4-6-14)26-18(31)11-20(21,22)23/h3-6,9-10H,2,7-8,11,24H2,1H3,(H,26,31)(H2,25,27,28,29)/b12-9-.

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

N-[4-[4-(azetidin-1-yl)-6-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 465.51 g/mol, XLogP of 3.58, 7 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-[[(Z)-1,3-diaminobut-2-enylidene]amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 171924204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).