2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

C27H39N7O3 — CID 118484083

IUPAC2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCNCC4)cc3OC)c12
InChIInChI=1S/C27H39N7O3/c1-3-4-5-9-30-26-25-22(31-27(28)32-26)8-12-34(25)19-21-7-6-20(17-23(21)36-2)18-24(35)37-16-15-33-13-10-29-11-14-33/h6-8,12,17,29H,3-5,9-11,13-16,18-19H2,1-2H3,(H3,28,30,31,32)
InChIKeyLIHUPNDPYYFZRX-UHFFFAOYSA-N
MW509.66 g/mol
LogP2.66
Rot. Bonds13

About 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate

2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 118484083) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID118484083
Molecular FormulaC27H39N7O3
Molecular Weight509.66 g/mol
Exact Mass509.31
IUPAC Name2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CC(=O)OCCN4CCNCC4)cc3OC)c12
InChIInChI=1S/C27H39N7O3/c1-3-4-5-9-30-26-25-22(31-27(28)32-26)8-12-34(25)19-21-7-6-20(17-23(21)36-2)18-24(35)37-16-15-33-13-10-29-11-14-33/h6-8,12,17,29H,3-5,9-11,13-16,18-19H2,1-2H3,(H3,28,30,31,32)
InChIKeyLIHUPNDPYYFZRX-UHFFFAOYSA-N
XLogP2.66
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 118484083) is 2-piperazin-1-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-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for 2-piperazin-1-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)OCCN4CCNCC4)cc3OC)c12.
What is the InChIKey of 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is LIHUPNDPYYFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-3-4-5-9-30-26-25-22(31-27(28)32-26)8-12-34(25)19-21-7-6-20(17-23(21)36-2)18-24(35)37-16-15-33-13-10-29-11-14-33/h6-8,12,17,29H,3-5,9-11,13-16,18-19H2,1-2H3,(H3,28,30,31,32).
What are the key properties of 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 509.66 g/mol, XLogP of 2.66, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 2-[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 118484083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).