1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine

C21H25ClN4 — CID 164564176

IUPAC1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cnc2[nH]c(-c3ccc(N4CCC(N(C)C)CC4)cc3)cc2c1Cl
InChIInChI=1S/C21H25ClN4/c1-14-13-23-21-18(20(14)22)12-19(24-21)15-4-6-17(7-5-15)26-10-8-16(9-11-26)25(2)3/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,24)
InChIKeyXQMBTRVDEOSMLA-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.72
Rot. Bonds3

About 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine

1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 164564176) has the molecular formula C21H25ClN4 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID164564176
Molecular FormulaC21H25ClN4
Molecular Weight368.91 g/mol
Exact Mass368.18
IUPAC Name1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cnc2[nH]c(-c3ccc(N4CCC(N(C)C)CC4)cc3)cc2c1Cl
InChIInChI=1S/C21H25ClN4/c1-14-13-23-21-18(20(14)22)12-19(24-21)15-4-6-17(7-5-15)26-10-8-16(9-11-26)25(2)3/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,24)
InChIKeyXQMBTRVDEOSMLA-UHFFFAOYSA-N
XLogP4.72
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564195
4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118537783
1-(3-amino-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 55130361
1-(5-chloro-8-methylpyrido[2,3-d]pyridazin-3-yl)-N,N-dimethylpiperidin-4-amine
CID 168954155
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
1-[4-(chloromethyl)-3-methylphenyl]-N,N-dimethylpiperidin-4-amine
CID 55039069
1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586241
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 146272522
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291
N,N-dimethyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-amine
CID 153422507
5-[4-(dimethylamino)piperidin-1-yl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 118694872
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine (CID 164564176) is 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine is Cc1cnc2[nH]c(-c3ccc(N4CCC(N(C)C)CC4)cc3)cc2c1Cl.
What is the InChIKey of 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is XQMBTRVDEOSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4/c1-14-13-23-21-18(20(14)22)12-19(24-21)15-4-6-17(7-5-15)26-10-8-16(9-11-26)25(2)3/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine?
1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 368.91 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 164564176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).