N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide

C39H57N9O5 — CID 129092741

IUPACN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CCCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C39H57N9O5/c1-4-5-7-14-42-37-36-32(43-39(40)44-37)12-17-47(36)27-31-11-10-30(24-28(31)2)26-45-18-20-46(21-19-45)34(50)13-22-53-23-15-41-33(49)9-6-8-16-48-35(51)25-29(3)38(48)52/h10-12,17,24,29H,4-9,13-16,18-23,25-27H2,1-3H3,(H,41,49)(H3,40,42,43,44)
InChIKeyANIDPLSKDWZIAB-UHFFFAOYSA-N
MW731.94 g/mol
LogP3.70
Rot. Bonds20

About N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide

N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide (PubChem CID 129092741) has the molecular formula C39H57N9O5 and a molecular weight of 731.94 g/mol. Its IUPAC name is N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide.

Molecular Properties

Compound NameN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide
PubChem CID129092741
Molecular FormulaC39H57N9O5
Molecular Weight731.94 g/mol
Exact Mass731.45
IUPAC NameN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CCCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12
InChIInChI=1S/C39H57N9O5/c1-4-5-7-14-42-37-36-32(43-39(40)44-37)12-17-47(36)27-31-11-10-30(24-28(31)2)26-45-18-20-46(21-19-45)34(50)13-22-53-23-15-41-33(49)9-6-8-16-48-35(51)25-29(3)38(48)52/h10-12,17,24,29H,4-9,13-16,18-23,25-27H2,1-3H3,(H,41,49)(H3,40,42,43,44)
InChIKeyANIDPLSKDWZIAB-UHFFFAOYSA-N
XLogP3.70
TPSA168.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The IUPAC name of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide (CID 129092741) is N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide.
What is the SMILES notation for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The canonical SMILES for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CCCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.
What is the InChIKey of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The InChIKey is ANIDPLSKDWZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N9O5/c1-4-5-7-14-42-37-36-32(43-39(40)44-37)12-17-47(36)27-31-11-10-30(24-28(31)2)26-45-18-20-46(21-19-45)34(50)13-22-53-23-15-41-33(49)9-6-8-16-48-35(51)25-29(3)38(48)52/h10-12,17,24,29H,4-9,13-16,18-23,25-27H2,1-3H3,(H,41,49)(H3,40,42,43,44).
What are the key properties of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide has a molecular weight of 731.94 g/mol, XLogP of 3.70, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanamide is sourced from PubChem (CID 129092741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).