N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide

C31H32ClF3N6O4S2 — CID 89352104

About N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide

N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 89352104) has the molecular formula C31H32ClF3N6O4S2 and a molecular weight of 709.22 g/mol. Its IUPAC name is N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 89352104
• Molecular Formula: C31H32ClF3N6O4S2
• Molecular Weight: 709.22 g/mol
• Exact Mass: 708.16
• IUPAC Name: N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide
• SMILES: C=C(S/C=C(\N)C(F)(F)F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)C(C)(CC)S(C)(=O)=O)c34)cc2Cl)c1
• InChI: InChI=1S/C31H32ClF3N6O4S2/c1-5-30(3,47(4,43)44)29(42)37-12-14-41-13-11-24-27(41)28(39-18-38-24)40-21-9-10-25(23(32)16-21)45-22-8-6-7-20(15-22)19(2)46-17-26(36)31(33,34)35/h6-11,13,15-18H,2,5,12,14,36H2,1,3-4H3,(H,37,42)(H,38,39,40)/b26-17-
• InChIKey: VDTHZSFSGCYCLY-ONUIUJJFSA-N
• XLogP: 7.02
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.22
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide (CID 89352104) is N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide is C=C(S/C=C(\N)C(F)(F)F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)C(C)(CC)S(C)(=O)=O)c34)cc2Cl)c1.

What is the InChIKey of N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is VDTHZSFSGCYCLY-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H32ClF3N6O4S2/c1-5-30(3,47(4,43)44)29(42)37-12-14-41-13-11-24-27(41)28(39-18-38-24)40-21-9-10-25(23(32)16-21)45-22-8-6-7-20(15-22)19(2)46-17-26(36)31(33,34)35/h6-11,13,15-18H,2,5,12,14,36H2,1,3-4H3,(H,37,42)(H,38,39,40)/b26-17-.

What are the key properties of N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide?

N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 709.22 g/mol, XLogP of 7.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 89352104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).