N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C49H51ClN16O8S — CID 123846459

About N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 123846459) has the molecular formula C49H51ClN16O8S and a molecular weight of 1059.57 g/mol. Its IUPAC name is N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
• PubChem CID: 123846459
• Molecular Formula: C49H51ClN16O8S
• Molecular Weight: 1059.57 g/mol
• Exact Mass: 1058.35
• IUPAC Name: N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
• SMILES: CC1N=C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C=CC1N1CCN(C(=O)c2ccc(Cn3c(=O)c4c(ncn4CC(=O)Nc4ccc(N5CCN(C(=O)c6ccc(Cl)cc6)CC5)cn4)n(C)c3=O)s2)CC1
• InChI: InChI=1S/C49H51ClN16O8S/c1-29-34(11-14-37(54-29)56-39(68)26-64-27-52-42-40(64)46(71)59(4)48(73)57(42)2)61-17-21-63(22-18-61)45(70)35-12-10-33(75-35)24-66-47(72)41-43(58(3)49(66)74)53-28-65(41)25-38(67)55-36-13-9-32(23-51-36)60-15-19-62(20-16-60)44(69)30-5-7-31(50)8-6-30/h5-14,23,27-29,34H,15-22,24-26H2,1-4H3,(H,51,55,67)(H,54,56,68)
• InChIKey: PKZBKKYPQNZNEB-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 254.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.57
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The IUPAC name of N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 123846459) is N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

What is the SMILES notation for N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The canonical SMILES for N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CC1N=C(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C=CC1N1CCN(C(=O)c2ccc(Cn3c(=O)c4c(ncn4CC(=O)Nc4ccc(N5CCN(C(=O)c6ccc(Cl)cc6)CC5)cn4)n(C)c3=O)s2)CC1.

What is the InChIKey of N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

The InChIKey is PKZBKKYPQNZNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClN16O8S/c1-29-34(11-14-37(54-29)56-39(68)26-64-27-52-42-40(64)46(71)59(4)48(73)57(42)2)61-17-21-63(22-18-61)45(70)35-12-10-33(75-35)24-66-47(72)41-43(58(3)49(66)74)53-28-65(41)25-38(67)55-36-13-9-32(23-51-36)60-15-19-62(20-16-60)44(69)30-5-7-31(50)8-6-30/h5-14,23,27-29,34H,15-22,24-26H2,1-4H3,(H,51,55,67)(H,54,56,68).

What are the key properties of N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?

N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 1059.57 g/mol, XLogP of 0.70, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-[[7-[2-[[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]thiophene-2-carbonyl]piperazin-1-yl]-2-methyl-2,3-dihydropyridin-6-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 123846459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).