2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide

C31H30N6O4 — CID 118623901

IUPAC2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(Oc5ccccc5)cc4C(N)=O)ccnc32)cc1
InChIInChI=1S/C31H30N6O4/c1-39-22-9-7-20(8-10-22)19-37-31-28(30(36-37)35-21-13-15-33-18-21)27(14-16-34-31)41-26-12-11-24(17-25(26)29(32)38)40-23-5-3-2-4-6-23/h2-12,14,16-17,21,33H,13,15,18-19H2,1H3,(H2,32,38)(H,35,36)/t21-/m1/s1
InChIKeyKHGQNFDFDFSIRU-OAQYLSRUSA-N
MW550.62 g/mol
LogP4.95
Rot. Bonds10

About 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide

2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide (PubChem CID 118623901) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
PubChem CID118623901
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(Oc5ccccc5)cc4C(N)=O)ccnc32)cc1
InChIInChI=1S/C31H30N6O4/c1-39-22-9-7-20(8-10-22)19-37-31-28(30(36-37)35-21-13-15-33-18-21)27(14-16-34-31)41-26-12-11-24(17-25(26)29(32)38)40-23-5-3-2-4-6-23/h2-12,14,16-17,21,33H,13,15,18-19H2,1H3,(H2,32,38)(H,35,36)/t21-/m1/s1
InChIKeyKHGQNFDFDFSIRU-OAQYLSRUSA-N
XLogP4.95
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118638606
ethyl 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoate
CID 118638647
4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 118623480
acetyl chloride;1-[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]ethanone;1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine
CID 159312688
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 118623965
2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile
CID 118624525
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
CID 161286869
CID 161286869
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623300
tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623733

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide (CID 118623901) is 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide is COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(Oc5ccccc5)cc4C(N)=O)ccnc32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide?
The InChIKey is KHGQNFDFDFSIRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-39-22-9-7-20(8-10-22)19-37-31-28(30(36-37)35-21-13-15-33-18-21)27(14-16-34-31)41-26-12-11-24(17-25(26)29(32)38)40-23-5-3-2-4-6-23/h2-12,14,16-17,21,33H,13,15,18-19H2,1H3,(H2,32,38)(H,35,36)/t21-/m1/s1.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide?
2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide has a molecular weight of 550.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzamide is sourced from PubChem (CID 118623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).