3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride

C21H27Cl2N7O — CID 121282042

IUPAC3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride
SMILESCC1(C)C(=O)Nc2cc(Nc3nc4cccc(N[C@H]5CCCNC5)n4n3)ccc21.Cl.Cl
InChIInChI=1S/C21H25N7O.2ClH/c1-21(2)15-9-8-13(11-16(15)25-19(21)29)24-20-26-18-7-3-6-17(28(18)27-20)23-14-5-4-10-22-12-14;;/h3,6-9,11,14,22-23H,4-5,10,12H2,1-2H3,(H,24,27)(H,25,29);2*1H/t14-;;/m0../s1
InChIKeyVUGXQQGJBWYXON-UTLKBRERSA-N
MW464.40 g/mol
LogP3.71
Rot. Bonds4

About 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride

3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride (PubChem CID 121282042) has the molecular formula C21H27Cl2N7O and a molecular weight of 464.40 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride
PubChem CID121282042
Molecular FormulaC21H27Cl2N7O
Molecular Weight464.40 g/mol
Exact Mass463.17
IUPAC Name3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride
SMILESCC1(C)C(=O)Nc2cc(Nc3nc4cccc(N[C@H]5CCCNC5)n4n3)ccc21.Cl.Cl
InChIInChI=1S/C21H25N7O.2ClH/c1-21(2)15-9-8-13(11-16(15)25-19(21)29)24-20-26-18-7-3-6-17(28(18)27-20)23-14-5-4-10-22-12-14;;/h3,6-9,11,14,22-23H,4-5,10,12H2,1-2H3,(H,24,27)(H,25,29);2*1H/t14-;;/m0../s1
InChIKeyVUGXQQGJBWYXON-UTLKBRERSA-N
XLogP3.71
TPSA95.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride with MolForge

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Related Compounds

4-[[5-(piperidin-3-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 67293245
6-[[5-(4-hydroxypiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 46184715
3,3-dimethyl-6-[[5-[[(3S)-oxolan-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one
CID 59276258
3,3-dimethyl-6-[[5-[(3R)-oxolan-3-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one
CID 46185745
6-[[5-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 68587582
3,3-dimethyl-6-[(8-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)amino]-1H-indol-2-one
CID 71721588
3,3-dimethyl-6-[[8-(2-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]amino]-1H-indol-2-one
CID 71721589
4-[[2-(1H-indol-5-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexan-1-ol
CID 59276406
2-N-(1H-indazol-6-yl)-5-N-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2,5-diamine;molecular hydrogen
CID 161420234
6-[[5-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1-[1-hydroxy-4-[[2-[4-(1H-1,2,4-triazol-5-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]-3,3-dimethylindol-2-one
CID 67293601
N-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]methanesulfinamide
CID 134356481
4-[[2-[(1-methylindazol-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexan-1-ol
CID 59276639

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride?
The IUPAC name of 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride (CID 121282042) is 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride.
What is the SMILES notation for 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride?
The canonical SMILES for 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride is CC1(C)C(=O)Nc2cc(Nc3nc4cccc(N[C@H]5CCCNC5)n4n3)ccc21.Cl.Cl.
What is the InChIKey of 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride?
The InChIKey is VUGXQQGJBWYXON-UTLKBRERSA-N. The full InChI is InChI=1S/C21H25N7O.2ClH/c1-21(2)15-9-8-13(11-16(15)25-19(21)29)24-20-26-18-7-3-6-17(28(18)27-20)23-14-5-4-10-22-12-14;;/h3,6-9,11,14,22-23H,4-5,10,12H2,1-2H3,(H,24,27)(H,25,29);2*1H/t14-;;/m0../s1.
What are the key properties of 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride?
3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride has a molecular weight of 464.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[[5-[[(3S)-piperidin-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one;dihydrochloride is sourced from PubChem (CID 121282042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).