4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

C33H35N7O2 — CID 159823745

About 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 159823745) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
• PubChem CID: 159823745
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(CC(=O)c3cc(C(=O)Cc4ccc(C5=CCN(C(=C)N)CC5)cc4)ncn3)cc2)CC1
• InChI: InChI=1S/C33H35N7O2/c1-22(34)39-14-10-27(11-15-39)25-6-2-23(3-7-25)18-31(41)29-20-30(38-21-37-29)32(42)19-24-4-8-26(9-5-24)28-12-16-40(17-13-28)33(35)36/h2-10,12,20-21H,1,11,13-19,34H2,(H3,35,36)
• InChIKey: LDLXKHNBMCIVHZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 142.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The IUPAC name of 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 159823745) is 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

What is the SMILES notation for 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The canonical SMILES for 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is [H]/N=C(\N)N1CC=C(c2ccc(CC(=O)c3cc(C(=O)Cc4ccc(C5=CCN(C(=C)N)CC5)cc4)ncn3)cc2)CC1.

What is the InChIKey of 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

The InChIKey is LDLXKHNBMCIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-22(34)39-14-10-27(11-15-39)25-6-2-23(3-7-25)18-31(41)29-20-30(38-21-37-29)32(42)19-24-4-8-26(9-5-24)28-12-16-40(17-13-28)33(35)36/h2-10,12,20-21H,1,11,13-19,34H2,(H3,35,36).

What are the key properties of 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?

4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 561.69 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 159823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).