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

IUPACmethyl 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
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCCCCCCN1CCN(CCN(C)Cc2cccc(CC(=O)OC)c2)CC1)COC
InChIInChI=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)
InChIKeyDAAVJBVHMGBWKQ-UHFFFAOYSA-N
MW654.90 g/mol
LogP4.40
Rot. Bonds23

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 Namemethyl 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 CID143428621
Molecular FormulaC35H58N8O4
Molecular Weight654.90 g/mol
Exact Mass654.46
IUPAC Namemethyl 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
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCCCCCCN1CCN(CCN(C)Cc2cccc(CC(=O)OC)c2)CC1)COC
InChIInChI=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)
InChIKeyDAAVJBVHMGBWKQ-UHFFFAOYSA-N
XLogP4.40
TPSA121.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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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).