(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride

C16H25Cl2N5O — CID 119576277

IUPAC(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)N1CCNC(C)C1.Cl.Cl
InChIInChI=1S/C16H23N5O.2ClH/c1-10(2)21-15-13(8-18-21)7-14(12(4)19-15)16(22)20-6-5-17-11(3)9-20;;/h7-8,10-11,17H,5-6,9H2,1-4H3;2*1H
InChIKeyRPAZTSBNBQSDKZ-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.60
Rot. Bonds2

About (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride

(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride (PubChem CID 119576277) has the molecular formula C16H25Cl2N5O and a molecular weight of 374.32 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
PubChem CID119576277
Molecular FormulaC16H25Cl2N5O
Molecular Weight374.32 g/mol
Exact Mass373.14
IUPAC Name(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)N1CCNC(C)C1.Cl.Cl
InChIInChI=1S/C16H23N5O.2ClH/c1-10(2)21-15-13(8-18-21)7-14(12(4)19-15)16(22)20-6-5-17-11(3)9-20;;/h7-8,10-11,17H,5-6,9H2,1-4H3;2*1H
InChIKeyRPAZTSBNBQSDKZ-UHFFFAOYSA-N
XLogP2.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 18131924
[3-(methylamino)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119487602
[3-(1-aminoethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119592769
[4-(methylamino)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
CID 119559795
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 56821394
(4-methoxypiperidin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 56810635
(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557477
[4-(aminomethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 119422908
[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55483658
[(3R)-3-methylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124591095
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120807071
[1-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41310175

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride (CID 119576277) is (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride is Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCNC(C)C1.Cl.Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The InChIKey is RPAZTSBNBQSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.2ClH/c1-10(2)21-15-13(8-18-21)7-14(12(4)19-15)16(22)20-6-5-17-11(3)9-20;;/h7-8,10-11,17H,5-6,9H2,1-4H3;2*1H.
What are the key properties of (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
(3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride has a molecular weight of 374.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119576277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).