N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

C19H31Cl2N5O2 — CID 119611977

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)NC1CCCCC1CN)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-11-14(12(2)21-18-17(11)19(26)23-24(18)3)8-9-16(25)22-15-7-5-4-6-13(15)10-20;;/h13,15H,4-10,20H2,1-3H3,(H,22,25)(H,23,26);2*1H
InChIKeyBULKLTWFGCAVGC-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.29
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (PubChem CID 119611977) has the molecular formula C19H31Cl2N5O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
PubChem CID119611977
Molecular FormulaC19H31Cl2N5O2
Molecular Weight432.40 g/mol
Exact Mass431.19
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)NC1CCCCC1CN)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C19H29N5O2.2ClH/c1-11-14(12(2)21-18-17(11)19(26)23-24(18)3)8-9-16(25)22-15-7-5-4-6-13(15)10-20;;/h13,15H,4-10,20H2,1-3H3,(H,22,25)(H,23,26);2*1H
InChIKeyBULKLTWFGCAVGC-UHFFFAOYSA-N
XLogP2.29
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119458898
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-[2-(aminomethyl)cyclohexyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 119610269
N-[2-(aminomethyl)cyclopentyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119603106
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 119599881
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
N-(4-aminocyclohexyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119475374
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide;hydrochloride
CID 119603111
1,4,6-trimethyl-5-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 119488813
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 109400023

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (CID 119611977) is N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is Cc1nc2c(c(C)c1CCC(=O)NC1CCCCC1CN)c(=O)[nH]n2C.Cl.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The InChIKey is BULKLTWFGCAVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.2ClH/c1-11-14(12(2)21-18-17(11)19(26)23-24(18)3)8-9-16(25)22-15-7-5-4-6-13(15)10-20;;/h13,15H,4-10,20H2,1-3H3,(H,22,25)(H,23,26);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride has a molecular weight of 432.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119611977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).