6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C52H46N12O4 — CID 159053515

IUPAC6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.N#Cc1cccc(-n2ncc3ccc(-c4cccc(CN)n4)cc32)n1
InChIInChI=1S/C33H32N6O4.C19H14N6/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;20-10-15-3-1-5-17(23-15)13-7-8-14-12-22-25(18(14)9-13)19-6-2-4-16(11-21)24-19/h6-17,19H,20-21H2,1-5H3;1-9,12H,10,20H2
InChIKeyJXOPBPQFRIMERJ-UHFFFAOYSA-N
MW903.02 g/mol
LogP9.12
Rot. Bonds11

About 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 159053515) has the molecular formula C52H46N12O4 and a molecular weight of 903.02 g/mol. Its IUPAC name is 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID159053515
Molecular FormulaC52H46N12O4
Molecular Weight903.02 g/mol
Exact Mass902.38
IUPAC Name6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.N#Cc1cccc(-n2ncc3ccc(-c4cccc(CN)n4)cc32)n1
InChIInChI=1S/C33H32N6O4.C19H14N6/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;20-10-15-3-1-5-17(23-15)13-7-8-14-12-22-25(18(14)9-13)19-6-2-4-16(11-21)24-19/h6-17,19H,20-21H2,1-5H3;1-9,12H,10,20H2
InChIKeyJXOPBPQFRIMERJ-UHFFFAOYSA-N
XLogP9.12
TPSA208.80 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

US10023570, Example 712
CID 124200510
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-2-yl]ethanamine
CID 118663655
N-[(2,4-dimethoxyphenyl)methyl]-6-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyrazin-2-amine
CID 118664141
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749866
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749935
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine;1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanamine
CID 160734913
N-[(2,4-dimethoxyphenyl)methyl]-1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanamine;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanamine
CID 161131921
Tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 164960395
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 168934380
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 175917802
[1-[4-[[4-[Bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl] carbamate
CID 176288709
methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
CID 176553447

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 159053515) is 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.N#Cc1cccc(-n2ncc3ccc(-c4cccc(CN)n4)cc32)n1.
What is the InChIKey of 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is JXOPBPQFRIMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4.C19H14N6/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;20-10-15-3-1-5-17(23-15)13-7-8-14-12-22-25(18(14)9-13)19-6-2-4-16(11-21)24-19/h6-17,19H,20-21H2,1-5H3;1-9,12H,10,20H2.
What are the key properties of 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 903.02 g/mol, XLogP of 9.12, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 159053515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).