(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate

C35H40F5N7O4 — CID 129073250

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC4)cc3OC)c12
InChIInChI=1S/C35H40F5N7O4/c1-3-4-5-12-42-34-32-23(43-35(41)44-34)11-13-47(32)20-22-10-9-21(18-24(22)50-2)19-45-14-16-46(17-15-45)25(48)7-6-8-26(49)51-33-30(39)28(37)27(36)29(38)31(33)40/h9-11,13,18H,3-8,12,14-17,19-20H2,1-2H3,(H3,41,42,43,44)
InChIKeyAUALRVLTWCKTAC-UHFFFAOYSA-N
MW717.74 g/mol
LogP5.79
Rot. Bonds15

About (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 129073250) has the molecular formula C35H40F5N7O4 and a molecular weight of 717.74 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID129073250
Molecular FormulaC35H40F5N7O4
Molecular Weight717.74 g/mol
Exact Mass717.31
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC4)cc3OC)c12
InChIInChI=1S/C35H40F5N7O4/c1-3-4-5-12-42-34-32-23(43-35(41)44-34)11-13-47(32)20-22-10-9-21(18-24(22)50-2)19-45-14-16-46(17-15-45)25(48)7-6-8-26(49)51-33-30(39)28(37)27(36)29(38)31(33)40/h9-11,13,18H,3-8,12,14-17,19-20H2,1-2H3,(H3,41,42,43,44)
InChIKeyAUALRVLTWCKTAC-UHFFFAOYSA-N
XLogP5.79
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.74
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate (CID 129073250) is (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC4)cc3OC)c12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is AUALRVLTWCKTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F5N7O4/c1-3-4-5-12-42-34-32-23(43-35(41)44-34)11-13-47(32)20-22-10-9-21(18-24(22)50-2)19-45-14-16-46(17-15-45)25(48)7-6-8-26(49)51-33-30(39)28(37)27(36)29(38)31(33)40/h9-11,13,18H,3-8,12,14-17,19-20H2,1-2H3,(H3,41,42,43,44).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 717.74 g/mol, XLogP of 5.79, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 129073250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).