[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C25H26Cl2N4O2 — CID 21111228

IUPAC[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(Cl)cc4Cl)c3)cc2)C1
InChIInChI=1S/C25H26Cl2N4O2/c1-30(2)21-9-10-31(14-21)25(32)17-5-3-16(4-6-17)19-11-23(24(28)29-13-19)33-15-18-7-8-20(26)12-22(18)27/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H2,28,29)/t21-/m0/s1
InChIKeyYVIYTPUPRWRKDJ-NRFANRHFSA-N
MW485.42 g/mol
LogP4.99
Rot. Bonds6

About [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 21111228) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID21111228
Molecular FormulaC25H26Cl2N4O2
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(Cl)cc4Cl)c3)cc2)C1
InChIInChI=1S/C25H26Cl2N4O2/c1-30(2)21-9-10-31(14-21)25(32)17-5-3-16(4-6-17)19-11-23(24(28)29-13-19)33-15-18-7-8-20(26)12-22(18)27/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H2,28,29)/t21-/m0/s1
InChIKeyYVIYTPUPRWRKDJ-NRFANRHFSA-N
XLogP4.99
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.99
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-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
[4-[6-amino-5-[(2-chloro-4-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886272
2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
CID 175246388
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
3-[(2,4-dichlorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487807
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239
[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10004959
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[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
[4-[6-amino-5-[(4,6-dimethylpyrimidin-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885903

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 21111228) is [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(Cl)cc4Cl)c3)cc2)C1.
What is the InChIKey of [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is YVIYTPUPRWRKDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2/c1-30(2)21-9-10-31(14-21)25(32)17-5-3-16(4-6-17)19-11-23(24(28)29-13-19)33-15-18-7-8-20(26)12-22(18)27/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H2,28,29)/t21-/m0/s1.
What are the key properties of [4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 485.42 g/mol, XLogP of 4.99, 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-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21111228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).