[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H31BrN4O2 — CID 58886491

IUPAC[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(Br)c1
InChIInChI=1S/C28H31BrN4O2/c29-24-5-3-4-20(16-24)19-35-26-17-23(18-31-27(26)30)21-6-8-22(9-7-21)28(34)33-14-10-25(11-15-33)32-12-1-2-13-32/h3-9,16-18,25H,1-2,10-15,19H2,(H2,30,31)
InChIKeyPUHSNZGYZXVHPD-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.37
Rot. Bonds6

About [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58886491) has the molecular formula C28H31BrN4O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID58886491
Molecular FormulaC28H31BrN4O2
Molecular Weight535.49 g/mol
Exact Mass534.16
IUPAC Name[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(Br)c1
InChIInChI=1S/C28H31BrN4O2/c29-24-5-3-4-20(16-24)19-35-26-17-23(18-31-27(26)30)21-6-8-22(9-7-21)28(34)33-14-10-25(11-15-33)32-12-1-2-13-32/h3-9,16-18,25H,1-2,10-15,19H2,(H2,30,31)
InChIKeyPUHSNZGYZXVHPD-UHFFFAOYSA-N
XLogP5.37
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
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-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885783
[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885923
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 58886629
[4-[6-amino-5-[(4,6-dimethylpyrimidin-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885903
[4-[6-amino-5-(1,3-thiazol-4-ylmethoxy)-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885873
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58886588
[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886121
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 58886545
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 58885965
[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885758
[4-[6-amino-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885762
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58886491) is [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(Br)c1.
What is the InChIKey of [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is PUHSNZGYZXVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O2/c29-24-5-3-4-20(16-24)19-35-26-17-23(18-31-27(26)30)21-6-8-22(9-7-21)28(34)33-14-10-25(11-15-33)32-12-1-2-13-32/h3-9,16-18,25H,1-2,10-15,19H2,(H2,30,31).
What are the key properties of [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 535.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58886491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).