5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide

C31H40N6O3 — CID 146535175

About 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide

5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide (PubChem CID 146535175) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide
• PubChem CID: 146535175
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide
• SMILES: CCC1(C(=O)Nc2cc(-c3ccc(NCCN(C)C)nc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
• InChI: InChI=1S/C31H40N6O3/c1-7-31(10-11-31)30(40)36-26-16-23(22-8-9-27(33-17-22)32-12-13-37(5)6)15-24(21(26)4)28(38)34-18-25-19(2)14-20(3)35-29(25)39/h8-9,14-17H,7,10-13,18H2,1-6H3,(H,32,33)(H,34,38)(H,35,39)(H,36,40)
• InChIKey: ZJFGLRZTFYNJPN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide?

The IUPAC name of 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide (CID 146535175) is 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide.

What is the SMILES notation for 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide?

The canonical SMILES for 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide is CCC1(C(=O)Nc2cc(-c3ccc(NCCN(C)C)nc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.

What is the InChIKey of 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide?

The InChIKey is ZJFGLRZTFYNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-7-31(10-11-31)30(40)36-26-16-23(22-8-9-27(33-17-22)32-12-13-37(5)6)15-24(21(26)4)28(38)34-18-25-19(2)14-20(3)35-29(25)39/h8-9,14-17H,7,10-13,18H2,1-6H3,(H,32,33)(H,34,38)(H,35,39)(H,36,40).

What are the key properties of 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide?

5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide has a molecular weight of 544.70 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1-ethylcyclopropanecarbonyl)amino]-2-methylbenzamide is sourced from PubChem (CID 146535175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).