2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C46H58N12O9S — CID 175919798

About 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 175919798) has the molecular formula C46H58N12O9S and a molecular weight of 955.11 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 175919798
• Molecular Formula: C46H58N12O9S
• Molecular Weight: 955.11 g/mol
• Exact Mass: 954.42
• IUPAC Name: 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCCNc5ccccc5C(=O)Nc5nc(C)c([N+](=O)[O-])s5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C46H58N12O9S/c1-30-36-28-50-45(53-41(36)57(33-9-4-5-10-33)43(62)40(30)32(3)59)52-38-14-13-34(27-49-38)56-19-17-55(18-20-56)29-39(60)48-16-22-66-24-26-67-25-23-65-21-8-15-47-37-12-7-6-11-35(37)42(61)54-46-51-31(2)44(68-46)58(63)64/h6-7,11-14,27-28,33,47H,4-5,8-10,15-26,29H2,1-3H3,(H,48,60)(H,51,54,61)(H,49,50,52,53)
• InChIKey: KENMKTNIQTZWOD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 250.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.11
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 175919798) is 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCCNc5ccccc5C(=O)Nc5nc(C)c([N+](=O)[O-])s5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The InChIKey is KENMKTNIQTZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N12O9S/c1-30-36-28-50-45(53-41(36)57(33-9-4-5-10-33)43(62)40(30)32(3)59)52-38-14-13-34(27-49-38)56-19-17-55(18-20-56)29-39(60)48-16-22-66-24-26-67-25-23-65-21-8-15-47-37-12-7-6-11-35(37)42(61)54-46-51-31(2)44(68-46)58(63)64/h6-7,11-14,27-28,33,47H,4-5,8-10,15-26,29H2,1-3H3,(H,48,60)(H,51,54,61)(H,49,50,52,53).

What are the key properties of 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 955.11 g/mol, XLogP of 5.27, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 175919798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).