2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one

C42H52Cl2N14O4 — CID 143524281

IUPAC2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CC(COc3c(C)cnc(Cn4c(=O)n(CCN(C(C)C)C(C)C)c5c(Cl)nc(N)nc54)c3C)n3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C42H52Cl2N14O4/c1-22(2)54(23(3)4)14-15-55-31-35(43)49-39(45)51-37(31)57(41(55)59)20-30-27(8)34(25(6)17-48-30)62-21-28(53-12-10-11-13-53)18-56-32-36(44)50-40(46)52-38(32)58(42(56)60)19-29-26(7)33(61-9)24(5)16-47-29/h10-13,16-17,22-23,28H,14-15,18-21H2,1-9H3,(H2,45,49,51)(H2,46,50,52)
InChIKeyBFIAPMQBJBXTRX-UHFFFAOYSA-N
MW887.88 g/mol
LogP5.34
Rot. Bonds16

About 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one

2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one (PubChem CID 143524281) has the molecular formula C42H52Cl2N14O4 and a molecular weight of 887.88 g/mol. Its IUPAC name is 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one.

Molecular Properties

Compound Name2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
PubChem CID143524281
Molecular FormulaC42H52Cl2N14O4
Molecular Weight887.88 g/mol
Exact Mass886.37
IUPAC Name2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CC(COc3c(C)cnc(Cn4c(=O)n(CCN(C(C)C)C(C)C)c5c(Cl)nc(N)nc54)c3C)n3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C42H52Cl2N14O4/c1-22(2)54(23(3)4)14-15-55-31-35(43)49-39(45)51-37(31)57(41(55)59)20-30-27(8)34(25(6)17-48-30)62-21-28(53-12-10-11-13-53)18-56-32-36(44)50-40(46)52-38(32)58(42(56)60)19-29-26(7)33(61-9)24(5)16-47-29/h10-13,16-17,22-23,28H,14-15,18-21H2,1-9H3,(H2,45,49,51)(H2,46,50,52)
InChIKeyBFIAPMQBJBXTRX-UHFFFAOYSA-N
XLogP5.34
TPSA209.87 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.88
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The IUPAC name of 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one (CID 143524281) is 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one.
What is the SMILES notation for 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The canonical SMILES for 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CC(COc3c(C)cnc(Cn4c(=O)n(CCN(C(C)C)C(C)C)c5c(Cl)nc(N)nc54)c3C)n3cccc3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
The InChIKey is BFIAPMQBJBXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52Cl2N14O4/c1-22(2)54(23(3)4)14-15-55-31-35(43)49-39(45)51-37(31)57(41(55)59)20-30-27(8)34(25(6)17-48-30)62-21-28(53-12-10-11-13-53)18-56-32-36(44)50-40(46)52-38(32)58(42(56)60)19-29-26(7)33(61-9)24(5)16-47-29/h10-13,16-17,22-23,28H,14-15,18-21H2,1-9H3,(H2,45,49,51)(H2,46,50,52).
What are the key properties of 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one?
2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one has a molecular weight of 887.88 g/mol, XLogP of 5.34, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[4-[3-[2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-8-oxopurin-7-yl]-2-pyrrol-1-ylpropoxy]-3,5-dimethyl-2-pyridinyl]methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one is sourced from PubChem (CID 143524281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).