N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine

C22H29ClN6O — CID 135204305

IUPACN'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC1CCN(c2nn(Cc3ccc(OC)cc3)c3nccc(Cl)c23)C1
InChIInChI=1S/C22H29ClN6O/c1-24-10-3-11-25-17-9-13-28(15-17)22-20-19(23)8-12-26-21(20)29(27-22)14-16-4-6-18(30-2)7-5-16/h4-8,12,17,24-25H,3,9-11,13-15H2,1-2H3
InChIKeyFTPMYSDFAJASHM-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.92
Rot. Bonds9

About N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine

N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine (PubChem CID 135204305) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine
PubChem CID135204305
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC NameN'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC1CCN(c2nn(Cc3ccc(OC)cc3)c3nccc(Cl)c23)C1
InChIInChI=1S/C22H29ClN6O/c1-24-10-3-11-25-17-9-13-28(15-17)22-20-19(23)8-12-26-21(20)29(27-22)14-16-4-6-18(30-2)7-5-16/h4-8,12,17,24-25H,3,9-11,13-15H2,1-2H3
InChIKeyFTPMYSDFAJASHM-UHFFFAOYSA-N
XLogP2.92
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]acetamide
CID 135205014
3-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine;tert-butyl (3R)-3-[[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;cyclopentanamine
CID 160775497
N'-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]butane-1,4-diamine
CID 143180996
(3S)-1-(6-methoxyquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 66954288
(3S,4R)-3-methoxy-1-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-N-methylpiperidin-4-amine
CID 171424160
4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 86615604
4-[(3R)-3-[(4-methoxyphenyl)methylamino]pyrrolidin-1-yl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 146111838
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004298
N-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 68513141
2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 69192268
1-ethyl-N-[2-(4-methoxyphenyl)ethyl]piperidin-4-amine
CID 3824332

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine (CID 135204305) is N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine is CNCCCNC1CCN(c2nn(Cc3ccc(OC)cc3)c3nccc(Cl)c23)C1.
What is the InChIKey of N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine?
The InChIKey is FTPMYSDFAJASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-24-10-3-11-25-17-9-13-28(15-17)22-20-19(23)8-12-26-21(20)29(27-22)14-16-4-6-18(30-2)7-5-16/h4-8,12,17,24-25H,3,9-11,13-15H2,1-2H3.
What are the key properties of N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine?
N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine has a molecular weight of 428.97 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-chloro-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 135204305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).