7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C43H38ClF6N9O10 — CID 163553813

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3ccc(COC4(CCn5c(=O)c6c(nc(Oc7cccc(OC(F)(F)F)c7)n6Cc6ccc(Cl)cn6)n(C)c5=O)CC4)c(OC(F)(F)F)c3)nc21
InChIInChI=1S/C43H38ClF6N9O10/c1-55-32-30(34(60)57(38(55)62)16-14-40(64)10-11-40)52-36(53-32)66-27-9-6-23(29(19-27)69-43(48,49)50)22-65-41(12-13-41)15-17-58-35(61)31-33(56(2)39(58)63)54-37(59(31)21-25-8-7-24(44)20-51-25)67-26-4-3-5-28(18-26)68-42(45,46)47/h3-9,18-20,64H,10-17,21-22H2,1-2H3,(H,52,53)
InChIKeyFLIILCTZUKEZAI-UHFFFAOYSA-N
MW990.27 g/mol
LogP6.17
Rot. Bonds17

About 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 163553813) has the molecular formula C43H38ClF6N9O10 and a molecular weight of 990.27 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID163553813
Molecular FormulaC43H38ClF6N9O10
Molecular Weight990.27 g/mol
Exact Mass989.23
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3ccc(COC4(CCn5c(=O)c6c(nc(Oc7cccc(OC(F)(F)F)c7)n6Cc6ccc(Cl)cn6)n(C)c5=O)CC4)c(OC(F)(F)F)c3)nc21
InChIInChI=1S/C43H38ClF6N9O10/c1-55-32-30(34(60)57(38(55)62)16-14-40(64)10-11-40)52-36(53-32)66-27-9-6-23(29(19-27)69-43(48,49)50)22-65-41(12-13-41)15-17-58-35(61)31-33(56(2)39(58)63)54-37(59(31)21-25-8-7-24(44)20-51-25)67-26-4-3-5-28(18-26)68-42(45,46)47/h3-9,18-20,64H,10-17,21-22H2,1-2H3,(H,52,53)
InChIKeyFLIILCTZUKEZAI-UHFFFAOYSA-N
XLogP6.17
TPSA213.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.27
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 163553813) is 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3ccc(COC4(CCn5c(=O)c6c(nc(Oc7cccc(OC(F)(F)F)c7)n6Cc6ccc(Cl)cn6)n(C)c5=O)CC4)c(OC(F)(F)F)c3)nc21.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is FLIILCTZUKEZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClF6N9O10/c1-55-32-30(34(60)57(38(55)62)16-14-40(64)10-11-40)52-36(53-32)66-27-9-6-23(29(19-27)69-43(48,49)50)22-65-41(12-13-41)15-17-58-35(61)31-33(56(2)39(58)63)54-37(59(31)21-25-8-7-24(44)20-51-25)67-26-4-3-5-28(18-26)68-42(45,46)47/h3-9,18-20,64H,10-17,21-22H2,1-2H3,(H,52,53).
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 990.27 g/mol, XLogP of 6.17, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-[2-[1-[[4-[[1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-2,6-dioxo-7H-purin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 163553813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).