1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone

C27H29N5O2 — CID 25145629

IUPAC1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CCC(N(C)C)C4)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-31(2)21-11-12-32(17-21)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30)
InChIKeyFAFKGUVKXAMREE-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone

1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone (PubChem CID 25145629) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
PubChem CID25145629
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CCC(N(C)C)C4)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-31(2)21-11-12-32(17-21)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30)
InChIKeyFAFKGUVKXAMREE-UHFFFAOYSA-N
XLogP4.01
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone (CID 25145629) is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N4CCC(N(C)C)C4)c3)cc12.
What is the InChIKey of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
The InChIKey is FAFKGUVKXAMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31(2)21-11-12-32(17-21)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone?
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]ethanone is sourced from PubChem (CID 25145629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).