(E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H45ClFN7O3 — CID 176703812

About (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703812) has the molecular formula C33H45ClFN7O3 and a molecular weight of 642.22 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703812
• Molecular Formula: C33H45ClFN7O3
• Molecular Weight: 642.22 g/mol
• Exact Mass: 641.33
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)O)C3)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H33ClN6O3.C7H12FN/c1-4-8-16-9-5-6-10-17(16)21-13-19-18(14-32(21)2)24(31-26(30-19)36-3)33-12-7-11-29-20(15-33)22(27)23(28)25(34)35;8-6-4-7-2-1-3-9(7)5-6/h5-6,9-10,21H,4,7-8,11-15,28H2,1-3H3,(H,34,35);6-7H,1-5H2/b23-22+
• InChIKey: PJIAMIJKJTVPRR-PGCQSHBKSA-N
• XLogP: 4.50
• TPSA: 120.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.22
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703812) is (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)O)C3)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is PJIAMIJKJTVPRR-PGCQSHBKSA-N. The full InChI is InChI=1S/C26H33ClN6O3.C7H12FN/c1-4-8-16-9-5-6-10-17(16)21-13-19-18(14-32(21)2)24(31-26(30-19)36-3)33-12-7-11-29-20(15-33)22(27)23(28)25(34)35;8-6-4-7-2-1-3-9(7)5-6/h5-6,9-10,21H,4,7-8,11-15,28H2,1-3H3,(H,34,35);6-7H,1-5H2/b23-22+;.

What are the key properties of (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 642.22 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enoic acid;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).