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

C36H46N8O5 — CID 129073135

IUPAC2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCON5C(=O)c6ccccc6C5=O)CC4)cc3OC)c12
InChIInChI=1S/C36H46N8O5/c1-3-4-7-13-38-33-32-30(39-36(37)40-33)12-14-43(32)25-27-11-10-26(23-31(27)47-2)24-42-17-15-41(16-18-42)19-20-48-21-22-49-44-34(45)28-8-5-6-9-29(28)35(44)46/h5-6,8-12,14,23H,3-4,7,13,15-22,24-25H2,1-2H3,(H3,37,38,39,40)
InChIKeyUKRZQIBGIPDUGQ-UHFFFAOYSA-N
MW670.82 g/mol
LogP4.03
Rot. Bonds17

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

2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 129073135) has the molecular formula C36H46N8O5 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID129073135
Molecular FormulaC36H46N8O5
Molecular Weight670.82 g/mol
Exact Mass670.36
IUPAC Name2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCON5C(=O)c6ccccc6C5=O)CC4)cc3OC)c12
InChIInChI=1S/C36H46N8O5/c1-3-4-7-13-38-33-32-30(39-36(37)40-33)12-14-43(32)25-27-11-10-26(23-31(27)47-2)24-42-17-15-41(16-18-42)19-20-48-21-22-49-44-34(45)28-8-5-6-9-29(28)35(44)46/h5-6,8-12,14,23H,3-4,7,13,15-22,24-25H2,1-2H3,(H3,37,38,39,40)
InChIKeyUKRZQIBGIPDUGQ-UHFFFAOYSA-N
XLogP4.03
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione (CID 129073135) is 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCON5C(=O)c6ccccc6C5=O)CC4)cc3OC)c12.
What is the InChIKey of 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is UKRZQIBGIPDUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O5/c1-3-4-7-13-38-33-32-30(39-36(37)40-33)12-14-43(32)25-27-11-10-26(23-31(27)47-2)24-42-17-15-41(16-18-42)19-20-48-21-22-49-44-34(45)28-8-5-6-9-29(28)35(44)46/h5-6,8-12,14,23H,3-4,7,13,15-22,24-25H2,1-2H3,(H3,37,38,39,40).
What are the key properties of 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione?
2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 670.82 g/mol, XLogP of 4.03, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 129073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).