2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide

C50H51FN16O7 — CID 135163421

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 135163421) has the molecular formula C50H51FN16O7 and a molecular weight of 1007.06 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
• PubChem CID: 135163421
• Molecular Formula: C50H51FN16O7
• Molecular Weight: 1007.06 g/mol
• Exact Mass: 1006.41
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(=O)c8ccc(F)cc8)CC7)cn6)n(C)c5=O)cc4)CC3)cn2)n(C)c1=O
• InChI: InChI=1S/C50H51FN16O7/c1-58-44-42(47(71)60(3)49(58)73)65(30-54-44)28-40(68)56-38-14-12-36(24-52-38)62-18-16-61(17-19-62)26-32-4-6-33(7-5-32)27-67-48(72)43-45(59(2)50(67)74)55-31-66(43)29-41(69)57-39-15-13-37(25-53-39)63-20-22-64(23-21-63)46(70)34-8-10-35(51)11-9-34/h4-15,24-25,30-31H,16-23,26-29H2,1-3H3,(H,52,56,68)(H,53,57,69)
• InChIKey: ZWOBYGRSQMHKDR-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 237.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.06
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide (CID 135163421) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(=O)c8ccc(F)cc8)CC7)cn6)n(C)c5=O)cc4)CC3)cn2)n(C)c1=O.

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

The InChIKey is ZWOBYGRSQMHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51FN16O7/c1-58-44-42(47(71)60(3)49(58)73)65(30-54-44)28-40(68)56-38-14-12-36(24-52-38)62-18-16-61(17-19-62)26-32-4-6-33(7-5-32)27-67-48(72)43-45(59(2)50(67)74)55-31-66(43)29-41(69)57-39-15-13-37(25-53-39)63-20-22-64(23-21-63)46(70)34-8-10-35(51)11-9-34/h4-15,24-25,30-31H,16-23,26-29H2,1-3H3,(H,52,56,68)(H,53,57,69).

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 1007.06 g/mol, XLogP of 1.18, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 135163421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).