2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

C27H38N6O4 — CID 118484085

IUPAC2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCOCC4)cc3OC)c12
InChIInChI=1S/C27H38N6O4/c1-3-4-5-9-29-26-25-22(30-27(28)31-26)8-10-33(25)19-21-7-6-20(17-23(21)35-2)18-24(34)37-16-13-32-11-14-36-15-12-32/h6-8,10,17H,3-5,9,11-16,18-19H2,1-2H3,(H3,28,29,30,31)
InChIKeyCXFIJOIUEFZMPL-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.09
Rot. Bonds13

About 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 118484085) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID118484085
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCOCC4)cc3OC)c12
InChIInChI=1S/C27H38N6O4/c1-3-4-5-9-29-26-25-22(30-27(28)31-26)8-10-33(25)19-21-7-6-20(17-23(21)35-2)18-24(34)37-16-13-32-11-14-36-15-12-32/h6-8,10,17H,3-5,9,11-16,18-19H2,1-2H3,(H3,28,29,30,31)
InChIKeyCXFIJOIUEFZMPL-UHFFFAOYSA-N
XLogP3.09
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 118484085) is 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCOCC4)cc3OC)c12.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is CXFIJOIUEFZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-3-4-5-9-29-26-25-22(30-27(28)31-26)8-10-33(25)19-21-7-6-20(17-23(21)35-2)18-24(34)37-16-13-32-11-14-36-15-12-32/h6-8,10,17H,3-5,9,11-16,18-19H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 510.64 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 118484085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).