methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate

C35H58N8O4 — CID 143428621

About methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate

methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate (PubChem CID 143428621) has the molecular formula C35H58N8O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate
• PubChem CID: 143428621
• Molecular Formula: C35H58N8O4
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.46
• IUPAC Name: methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate
• SMILES: C=Nc1c(N)nc(OCCCC)nc1N(CCCCCCCN1CCN(CCN(C)Cc2cccc(CC(=O)OC)c2)CC1)COC
• InChI: InChI=1S/C35H58N8O4/c1-6-7-24-47-35-38-33(36)32(37-2)34(39-35)43(28-45-4)17-12-10-8-9-11-16-41-20-22-42(23-21-41)19-18-40(3)27-30-15-13-14-29(25-30)26-31(44)46-5/h13-15,25H,2,6-12,16-24,26-28H2,1,3-5H3,(H2,36,38,39)
• InChIKey: DAAVJBVHMGBWKQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 121.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate (CID 143428621) is methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate is C=Nc1c(N)nc(OCCCC)nc1N(CCCCCCCN1CCN(CCN(C)Cc2cccc(CC(=O)OC)c2)CC1)COC.

What is the InChIKey of methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate?

The InChIKey is DAAVJBVHMGBWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N8O4/c1-6-7-24-47-35-38-33(36)32(37-2)34(39-35)43(28-45-4)17-12-10-8-9-11-16-41-20-22-42(23-21-41)19-18-40(3)27-30-15-13-14-29(25-30)26-31(44)46-5/h13-15,25H,2,6-12,16-24,26-28H2,1,3-5H3,(H2,36,38,39).

What are the key properties of methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate?

methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate has a molecular weight of 654.90 g/mol, XLogP of 4.40, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 143428621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).