(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C34H45Cl2FN8O2 — CID 169145595

About (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 169145595) has the molecular formula C34H45Cl2FN8O2 and a molecular weight of 687.69 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 169145595
• Molecular Formula: C34H45Cl2FN8O2
• Molecular Weight: 687.69 g/mol
• Exact Mass: 686.30
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CCc1c(Cl)cccc1C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C
• InChI: InChI=1S/C34H45Cl2FN8O2/c1-5-22-23(9-6-10-25(22)35)28-15-26-24(18-43(28)4)31(41-33(40-26)47-20-34-11-7-14-45(34)17-21(37)16-34)44-13-8-12-39-27(19-44)29(36)30(38)32(46)42(2)3/h6,9-10,21,28H,5,7-8,11-20,38H2,1-4H3/b30-29+/t21?,28?,34-/m0/s1
• InChIKey: CDVRRXNPUOQHFF-ULLVSXRCSA-N
• XLogP: 4.53
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.69
LogP ≤ 5	4.53
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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 169145595) is (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCc1c(Cl)cccc1C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C.

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

The InChIKey is CDVRRXNPUOQHFF-ULLVSXRCSA-N. The full InChI is InChI=1S/C34H45Cl2FN8O2/c1-5-22-23(9-6-10-25(22)35)28-15-26-24(18-43(28)4)31(41-33(40-26)47-20-34-11-7-14-45(34)17-21(37)16-34)44-13-8-12-39-27(19-44)29(36)30(38)32(46)42(2)3/h6,9-10,21,28H,5,7-8,11-20,38H2,1-4H3/b30-29+/t21?,28?,34-/m0/s1.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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 687.69 g/mol, XLogP of 4.53, 8 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-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[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 169145595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).