(E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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

C35H49Cl2FN8O2 — CID 176704120

About (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 176704120) has the molecular formula C35H49Cl2FN8O2 and a molecular weight of 703.74 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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: 176704120
• Molecular Formula: C35H49Cl2FN8O2
• Molecular Weight: 703.74 g/mol
• Exact Mass: 702.33
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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: C=C(Cl)/C(CC)=C(\C=C/C)C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C
• InChI: InChI=1S/C35H49Cl2FN8O2/c1-7-11-25(24(8-2)22(3)36)29-16-27-26(19-44(29)6)32(42-34(41-27)48-21-35-12-9-15-46(35)18-23(38)17-35)45-14-10-13-40-28(20-45)30(37)31(39)33(47)43(4)5/h7,11,23,29H,3,8-10,12-21,39H2,1-2,4-6H3/b11-7+,25-24+,31-30+/t23?,29?,35-/m0/s1
• InChIKey: XIDCAJUPFYNGHM-FYFXAJHFSA-N
• XLogP: 4.97
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 176704120) is (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 C=C(Cl)/C(CC)=C(\C=C/C)C1Cc2nc(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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 XIDCAJUPFYNGHM-FYFXAJHFSA-N. The full InChI is InChI=1S/C35H49Cl2FN8O2/c1-7-11-25(24(8-2)22(3)36)29-16-27-26(19-44(29)6)32(42-34(41-27)48-21-35-12-9-15-46(35)18-23(38)17-35)45-14-10-13-40-28(20-45)30(37)31(39)33(47)43(4)5/h7,11,23,29H,3,8-10,12-21,39H2,1-2,4-6H3/b11-7+,25-24+,31-30+/t23?,29?,35-/m0/s1.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 703.74 g/mol, XLogP of 4.97, 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-[(3E,5Z)-2-chloro-3-ethylhepta-1,3,5-trien-4-yl]-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 176704120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).