2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide

C33H41ClN8O7 — CID 177331843

IUPAC2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c2ncn3C(=O)N[C@H](C)[C@@H](C)OCc2cc(N3C[C@H](C)O[C@@H](C)C3)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C33H41ClN8O7/c1-19-14-40(15-20(2)49-19)25-10-23(11-26(12-25)42(44)45)17-48-22(4)21(3)36-33(43)41-18-35-29-30(37-32(34)38-31(29)41)39(5)16-24-8-9-27(46-6)13-28(24)47-7/h8-13,18-22H,14-17H2,1-7H3,(H,36,43)/t19-,20-,21+,22+/m0/s1
InChIKeyQXOWTSLASJHETF-FNAHDJPLSA-N
MW697.19 g/mol
LogP5.21
Rot. Bonds12

About 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide

2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide (PubChem CID 177331843) has the molecular formula C33H41ClN8O7 and a molecular weight of 697.19 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
PubChem CID177331843
Molecular FormulaC33H41ClN8O7
Molecular Weight697.19 g/mol
Exact Mass696.28
IUPAC Name2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c2ncn3C(=O)N[C@H](C)[C@@H](C)OCc2cc(N3C[C@H](C)O[C@@H](C)C3)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C33H41ClN8O7/c1-19-14-40(15-20(2)49-19)25-10-23(11-26(12-25)42(44)45)17-48-22(4)21(3)36-33(43)41-18-35-29-30(37-32(34)38-31(29)41)39(5)16-24-8-9-27(46-6)13-28(24)47-7/h8-13,18-22H,14-17H2,1-7H3,(H,36,43)/t19-,20-,21+,22+/m0/s1
InChIKeyQXOWTSLASJHETF-FNAHDJPLSA-N
XLogP5.21
TPSA159.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide?
The IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide (CID 177331843) is 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide.
What is the SMILES notation for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide?
The canonical SMILES for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide is COc1ccc(CN(C)c2nc(Cl)nc3c2ncn3C(=O)N[C@H](C)[C@@H](C)OCc2cc(N3C[C@H](C)O[C@@H](C)C3)cc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide?
The InChIKey is QXOWTSLASJHETF-FNAHDJPLSA-N. The full InChI is InChI=1S/C33H41ClN8O7/c1-19-14-40(15-20(2)49-19)25-10-23(11-26(12-25)42(44)45)17-48-22(4)21(3)36-33(43)41-18-35-29-30(37-32(34)38-31(29)41)39(5)16-24-8-9-27(46-6)13-28(24)47-7/h8-13,18-22H,14-17H2,1-7H3,(H,36,43)/t19-,20-,21+,22+/m0/s1.
What are the key properties of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide?
2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide has a molecular weight of 697.19 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide is sourced from PubChem (CID 177331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).