3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide

C66H84N12O6 — CID 135249083

About 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide

3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 135249083) has the molecular formula C66H84N12O6 and a molecular weight of 1141.48 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide
• PubChem CID: 135249083
• Molecular Formula: C66H84N12O6
• Molecular Weight: 1141.48 g/mol
• Exact Mass: 1140.66
• IUPAC Name: 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide
• SMILES: CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc(C(=O)NCc2c(CC3CC3C(=O)N(CC)c3cc(-c4ccc(N(C)CCN(C)C)nc4)cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)cc(C)[nH]c2=O)c1C
• InChI: InChI=1S/C66H84N12O6/c1-13-77(65(83)45-15-16-45)57-33-48(47-18-20-60(68-36-47)76-25-23-75(24-26-76)39(3)4)30-52(43(57)8)62(80)70-38-56-50(28-42(7)72-64(56)82)29-51-32-54(51)66(84)78(14-2)58-34-49(46-17-19-59(67-35-46)74(12)22-21-73(10)11)31-53(44(58)9)61(79)69-37-55-40(5)27-41(6)71-63(55)81/h17-20,27-28,30-31,33-36,39,45,51,54H,13-16,21-26,29,32,37-38H2,1-12H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)
• InChIKey: ORFGWPXVRNEWNR-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 203.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.48
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide?

The IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 135249083) is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide is CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc(C(=O)NCc2c(CC3CC3C(=O)N(CC)c3cc(-c4ccc(N(C)CCN(C)C)nc4)cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)cc(C)[nH]c2=O)c1C.

What is the InChIKey of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide?

The InChIKey is ORFGWPXVRNEWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N12O6/c1-13-77(65(83)45-15-16-45)57-33-48(47-18-20-60(68-36-47)76-25-23-75(24-26-76)39(3)4)30-52(43(57)8)62(80)70-38-56-50(28-42(7)72-64(56)82)29-51-32-54(51)66(84)78(14-2)58-34-49(46-17-19-59(67-35-46)74(12)22-21-73(10)11)31-53(44(58)9)61(79)69-37-55-40(5)27-41(6)71-63(55)81/h17-20,27-28,30-31,33-36,39,45,51,54H,13-16,21-26,29,32,37-38H2,1-12H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82).

What are the key properties of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide?

3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 1141.48 g/mol, XLogP of 8.11, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[[4-[[2-[[5-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]-ethylcarbamoyl]cyclopropyl]methyl]-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 135249083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).