2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone

C27H29Cl2N3O3 — CID 142774241

IUPAC2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESNc1ncc(-c2ccc(CC(=O)N3CCC(CCO)CC3)cc2)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H29Cl2N3O3/c28-23-2-1-3-24(29)22(23)17-35-25-15-21(16-31-27(25)30)20-6-4-19(5-7-20)14-26(34)32-11-8-18(9-12-32)10-13-33/h1-7,15-16,18,33H,8-14,17H2,(H2,30,31)
InChIKeySUVVPIWKQMYTCU-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.38
Rot. Bonds8

About 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone

2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 142774241) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID142774241
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESNc1ncc(-c2ccc(CC(=O)N3CCC(CCO)CC3)cc2)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H29Cl2N3O3/c28-23-2-1-3-24(29)22(23)17-35-25-15-21(16-31-27(25)30)20-6-4-19(5-7-20)14-26(34)32-11-8-18(9-12-32)10-13-33/h1-7,15-16,18,33H,8-14,17H2,(H2,30,31)
InChIKeySUVVPIWKQMYTCU-UHFFFAOYSA-N
XLogP5.38
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]benzoic acid
CID 10318129
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
CID 91247830
5-(6-amino-3-pyridinyl)-3-[(2,6-dichlorophenyl)methoxy]pyridin-2-amine
CID 21110956
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746374
3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine
CID 174488011
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
3-[(2-chlorophenyl)methoxy]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine
CID 174502020
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 21111228
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 142774241) is 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone is Nc1ncc(-c2ccc(CC(=O)N3CCC(CCO)CC3)cc2)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is SUVVPIWKQMYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c28-23-2-1-3-24(29)22(23)17-35-25-15-21(16-31-27(25)30)20-6-4-19(5-7-20)14-26(34)32-11-8-18(9-12-32)10-13-33/h1-7,15-16,18,33H,8-14,17H2,(H2,30,31).
What are the key properties of 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 514.45 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 142774241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).