(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H47ClFN7O3 — CID 176704423

About (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176704423) has the molecular formula C34H47ClFN7O3 and a molecular weight of 656.25 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176704423
• Molecular Formula: C34H47ClFN7O3
• Molecular Weight: 656.25 g/mol
• Exact Mass: 655.34
• IUPAC Name: (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(C)=C(\N)C(=O)N(C)C)C3)c2CO1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H35ClN6O3.C7H12FN/c1-6-17-18(9-7-10-20(17)28)23-13-21-19(15-37-23)25(32-27(31-21)36-5)34-12-8-11-30-22(14-34)16(2)24(29)26(35)33(3)4;8-6-4-7-2-1-3-9(7)5-6/h7,9-10,23H,6,8,11-15,29H2,1-5H3;6-7H,1-5H2/b24-16-
• InChIKey: JSVUWOBLZYYMAB-PNNXLEGYSA-N
• XLogP: 4.68
• TPSA: 109.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.25
LogP ≤ 5	4.68
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 (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176704423) is (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1c(Cl)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(C)=C(\N)C(=O)N(C)C)C3)c2CO1.FC1CC2CCCN2C1.

What is the InChIKey of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is JSVUWOBLZYYMAB-PNNXLEGYSA-N. The full InChI is InChI=1S/C27H35ClN6O3.C7H12FN/c1-6-17-18(9-7-10-20(17)28)23-13-21-19(15-37-23)25(32-27(31-21)36-5)34-12-8-11-30-22(14-34)16(2)24(29)26(35)33(3)4;8-6-4-7-2-1-3-9(7)5-6/h7,9-10,23H,6,8,11-15,29H2,1-5H3;6-7H,1-5H2/b24-16-;.

What are the key properties of (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 656.25 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).