(E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C35H45ClF3N7O3 — CID 176703925

About (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703925) has the molecular formula C35H45ClF3N7O3 and a molecular weight of 704.24 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 176703925
• Molecular Formula: C35H45ClF3N7O3
• Molecular Weight: 704.24 g/mol
• Exact Mass: 703.32
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CN(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2COC(C)(CCc2ccc(C(F)F)cc2)C3)C1
• InChI: InChI=1S/C35H45ClF3N7O3/c1-34(12-10-22-6-8-23(9-7-22)30(38)39)17-26-25(20-49-34)31(43-33(42-26)48-21-35-11-4-15-46(35)18-24(37)16-35)45-14-5-13-41-27(19-45)28(36)29(40)32(47)44(2)3/h6-9,24,30H,4-5,10-21,40H2,1-3H3/b29-28+/t24?,34?,35-/m0/s1
• InChIKey: OWIFBVNQIANHLG-IPUSOSGISA-N
• XLogP: 4.98
• TPSA: 109.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.24
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703925) is (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2COC(C)(CCc2ccc(C(F)F)cc2)C3)C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is OWIFBVNQIANHLG-IPUSOSGISA-N. The full InChI is InChI=1S/C35H45ClF3N7O3/c1-34(12-10-22-6-8-23(9-7-22)30(38)39)17-26-25(20-49-34)31(43-33(42-26)48-21-35-11-4-15-46(35)18-24(37)16-35)45-14-5-13-41-27(19-45)28(36)29(40)32(47)44(2)3/h6-9,24,30H,4-5,10-21,40H2,1-3H3/b29-28+/t24?,34?,35-/m0/s1.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 704.24 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[7-[2-[4-(difluoromethyl)phenyl]ethyl]-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).