[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone

C22H33N5O2 — CID 98136217

IUPAC[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CC[C@@H](c3nn(CCN(C)C)c4ncccc34)C2)CC1
InChIInChI=1S/C22H33N5O2/c1-25(2)13-14-27-21-19(5-4-11-23-21)20(24-27)17-10-12-26(15-17)22(28)16-6-8-18(29-3)9-7-16/h4-5,11,16-18H,6-10,12-15H2,1-3H3/t16?,17-,18?/m1/s1
InChIKeyATSPNJYHGGRMPU-LXPRWKDFSA-N
MW399.54 g/mol
LogP2.51
Rot. Bonds6

About [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone

[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 98136217) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone
PubChem CID98136217
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CC[C@@H](c3nn(CCN(C)C)c4ncccc34)C2)CC1
InChIInChI=1S/C22H33N5O2/c1-25(2)13-14-27-21-19(5-4-11-23-21)20(24-27)17-10-12-26(15-17)22(28)16-6-8-18(29-3)9-7-16/h4-5,11,16-18H,6-10,12-15H2,1-3H3/t16?,17-,18?/m1/s1
InChIKeyATSPNJYHGGRMPU-LXPRWKDFSA-N
XLogP2.51
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 92572077
[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92606474
N-[2-[3-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550481
3-cyclopentyl-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
CID 92606451
N-[2-[3-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242203
2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone
CID 110242153
1-[(2R)-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 92550963
1-[1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 110242149
2-[3-(1-ethylsulfonylpyrrolidin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]-N,N-dimethylethanamine
CID 110242119
N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550477
[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92590299
N-[2-[3-[(3R)-1-acetylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]cyclohexanecarboxamide
CID 92548855

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone (CID 98136217) is [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2CC[C@@H](c3nn(CCN(C)C)c4ncccc34)C2)CC1.
What is the InChIKey of [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is ATSPNJYHGGRMPU-LXPRWKDFSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-25(2)13-14-27-21-19(5-4-11-23-21)20(24-27)17-10-12-26(15-17)22(28)16-6-8-18(29-3)9-7-16/h4-5,11,16-18H,6-10,12-15H2,1-3H3/t16?,17-,18?/m1/s1.
What are the key properties of [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone?
[(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 399.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 98136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).