ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

C24H41N9O5 — CID 66684375

IUPACethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Cn1cnc2c(N(C)CCCN)nc(NC)nc21
InChIInChI=1S/C24H41N9O5/c1-8-37-18(35)15-32(13-12-31(7)23(36)38-24(2,3)4)17(34)14-33-16-27-19-20(30(6)11-9-10-25)28-22(26-5)29-21(19)33/h16H,8-15,25H2,1-7H3,(H,26,28,29)
InChIKeyDZYJSTRSBNNVQU-UHFFFAOYSA-N
MW535.65 g/mol
LogP0.91
Rot. Bonds13

About ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (PubChem CID 66684375) has the molecular formula C24H41N9O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
PubChem CID66684375
Molecular FormulaC24H41N9O5
Molecular Weight535.65 g/mol
Exact Mass535.32
IUPAC Nameethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Cn1cnc2c(N(C)CCCN)nc(NC)nc21
InChIInChI=1S/C24H41N9O5/c1-8-37-18(35)15-32(13-12-31(7)23(36)38-24(2,3)4)17(34)14-33-16-27-19-20(30(6)11-9-10-25)28-22(26-5)29-21(19)33/h16H,8-15,25H2,1-7H3,(H,26,28,29)
InChIKeyDZYJSTRSBNNVQU-UHFFFAOYSA-N
XLogP0.91
TPSA161.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (CID 66684375) is ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is CCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Cn1cnc2c(N(C)CCCN)nc(NC)nc21.
What is the InChIKey of ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The InChIKey is DZYJSTRSBNNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N9O5/c1-8-37-18(35)15-32(13-12-31(7)23(36)38-24(2,3)4)17(34)14-33-16-27-19-20(30(6)11-9-10-25)28-22(26-5)29-21(19)33/h16H,8-15,25H2,1-7H3,(H,26,28,29).
What are the key properties of ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate has a molecular weight of 535.65 g/mol, XLogP of 0.91, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 66684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).