2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide

C52H74N10O8 — CID 177054578

About 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide

2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide (PubChem CID 177054578) has the molecular formula C52H74N10O8 and a molecular weight of 967.23 g/mol. Its IUPAC name is 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide.

Molecular Properties

• Compound Name: 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide
• PubChem CID: 177054578
• Molecular Formula: C52H74N10O8
• Molecular Weight: 967.23 g/mol
• Exact Mass: 966.57
• IUPAC Name: 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide
• SMILES: CCCCCCN(CC)c1cc(C(C)NC(=O)c2ccc(N3CCOCC3)cc2)nc(C#CCOCCN2CCC(Nc3cccc(C=O)c3C(=O)N(C)C(CCC=O)C(=O)NC)CC2)n1.CNC=O
• InChI: InChI=1S/C50H69N9O7.C2H5NO/c1-6-8-9-10-24-58(7-2)46-35-43(37(3)52-48(62)38-18-20-41(21-19-38)59-28-33-66-34-29-59)54-45(55-46)17-13-31-65-32-27-57-25-22-40(23-26-57)53-42-15-11-14-39(36-61)47(42)50(64)56(5)44(16-12-30-60)49(63)51-4;1-3-2-4/h11,14-15,18-21,30,35-37,40,44,53H,6-10,12,16,22-29,31-34H2,1-5H3,(H,51,63)(H,52,62);2H,1H3,(H,3,4)
• InChIKey: ZPYMYDYVWNULKM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 207.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.23
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide?

The IUPAC name of 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide (CID 177054578) is 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide.

What is the SMILES notation for 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide?

The canonical SMILES for 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide is CCCCCCN(CC)c1cc(C(C)NC(=O)c2ccc(N3CCOCC3)cc2)nc(C#CCOCCN2CCC(Nc3cccc(C=O)c3C(=O)N(C)C(CCC=O)C(=O)NC)CC2)n1.CNC=O.

What is the InChIKey of 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide?

The InChIKey is ZPYMYDYVWNULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N9O7.C2H5NO/c1-6-8-9-10-24-58(7-2)46-35-43(37(3)52-48(62)38-18-20-41(21-19-38)59-28-33-66-34-29-59)54-45(55-46)17-13-31-65-32-27-57-25-22-40(23-26-57)53-42-15-11-14-39(36-61)47(42)50(64)56(5)44(16-12-30-60)49(63)51-4;1-3-2-4/h11,14-15,18-21,30,35-37,40,44,53H,6-10,12,16,22-29,31-34H2,1-5H3,(H,51,63)(H,52,62);2H,1H3,(H,3,4).

What are the key properties of 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide?

2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide has a molecular weight of 967.23 g/mol, XLogP of 4.50, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide is sourced from PubChem (CID 177054578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).