[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde

C33H38ClFN8O11 — CID 177331501

IUPAC[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde
SMILESCNC(C)C(OCc1ccc(OC(O)(O)O)c(N)c1)c1ncc(F)cn1.COc1ccc(CN(c2cc(Cl)nc3c2ncn3C=O)C(O)(O)O)c(OC)c1
InChIInChI=1S/C17H17ClN4O6.C16H21FN4O5/c1-27-11-4-3-10(13(5-11)28-2)7-22(17(24,25)26)12-6-14(18)20-16-15(12)19-8-21(16)9-23;1-9(19-2)14(15-20-6-11(17)7-21-15)25-8-10-3-4-13(12(18)5-10)26-16(22,23)24/h3-6,8-9,24-26H,7H2,1-2H3;3-7,9,14,19,22-24H,8,18H2,1-2H3
InChIKeyPQTWSZQGSLBTOF-UHFFFAOYSA-N
MW777.16 g/mol
LogP0.77
Rot. Bonds15

About [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde

[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde (PubChem CID 177331501) has the molecular formula C33H38ClFN8O11 and a molecular weight of 777.16 g/mol. Its IUPAC name is [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde
PubChem CID177331501
Molecular FormulaC33H38ClFN8O11
Molecular Weight777.16 g/mol
Exact Mass776.23
IUPAC Name[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde
SMILESCNC(C)C(OCc1ccc(OC(O)(O)O)c(N)c1)c1ncc(F)cn1.COc1ccc(CN(c2cc(Cl)nc3c2ncn3C=O)C(O)(O)O)c(OC)c1
InChIInChI=1S/C17H17ClN4O6.C16H21FN4O5/c1-27-11-4-3-10(13(5-11)28-2)7-22(17(24,25)26)12-6-14(18)20-16-15(12)19-8-21(16)9-23;1-9(19-2)14(15-20-6-11(17)7-21-15)25-8-10-3-4-13(12(18)5-10)26-16(22,23)24/h3-6,8-9,24-26H,7H2,1-2H3;3-7,9,14,19,22-24H,8,18H2,1-2H3
InChIKeyPQTWSZQGSLBTOF-UHFFFAOYSA-N
XLogP0.77
TPSA273.15 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.16
LogP ≤ 50.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177331189
N-[(1R,2R)-2-[(4-amino-5-ethoxy-2-pyridinyl)methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177332473
N-[(2S)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]-6-chloro-8-(dimethylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 164786215
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxyaniline
CID 43332349
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
(6-amino-1-methylimidazo[4,5-c]pyridin-4-yl)-[(2,4-dimethoxyphenyl)methyl]carbamic acid;2-methylpropan-2-ol
CID 172729356
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672130
1-(bromomethyl)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzene
CID 61267627
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde?
The IUPAC name of [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde (CID 177331501) is [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde.
What is the SMILES notation for [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde?
The canonical SMILES for [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde is CNC(C)C(OCc1ccc(OC(O)(O)O)c(N)c1)c1ncc(F)cn1.COc1ccc(CN(c2cc(Cl)nc3c2ncn3C=O)C(O)(O)O)c(OC)c1.
What is the InChIKey of [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde?
The InChIKey is PQTWSZQGSLBTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O6.C16H21FN4O5/c1-27-11-4-3-10(13(5-11)28-2)7-22(17(24,25)26)12-6-14(18)20-16-15(12)19-8-21(16)9-23;1-9(19-2)14(15-20-6-11(17)7-21-15)25-8-10-3-4-13(12(18)5-10)26-16(22,23)24/h3-6,8-9,24-26H,7H2,1-2H3;3-7,9,14,19,22-24H,8,18H2,1-2H3.
What are the key properties of [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde?
[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde has a molecular weight of 777.16 g/mol, XLogP of 0.77, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 177331501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).