(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine

C30H28BrCl2N3O2 — CID 166802942

IUPAC(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine
SMILESCNCc1cc(Br)c(OCc2cccc(-c3cccc(-c4ccc5c(c4)C[C@@H](N)C5)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C30H28BrCl2N3O2/c1-35-15-21-14-26(31)30(36-29(21)37-2)38-16-19-5-3-7-24(27(19)32)25-8-4-6-23(28(25)33)18-10-9-17-12-22(34)13-20(17)11-18/h3-11,14,22,35H,12-13,15-16,34H2,1-2H3/t22-/m0/s1
InChIKeyNXUKEJPRIOGRBX-QFIPXVFZSA-N
MW613.38 g/mol
LogP7.22
Rot. Bonds8

About (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine

(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine (PubChem CID 166802942) has the molecular formula C30H28BrCl2N3O2 and a molecular weight of 613.38 g/mol. Its IUPAC name is (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine
PubChem CID166802942
Molecular FormulaC30H28BrCl2N3O2
Molecular Weight613.38 g/mol
Exact Mass611.07
IUPAC Name(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine
SMILESCNCc1cc(Br)c(OCc2cccc(-c3cccc(-c4ccc5c(c4)C[C@@H](N)C5)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C30H28BrCl2N3O2/c1-35-15-21-14-26(31)30(36-29(21)37-2)38-16-19-5-3-7-24(27(19)32)25-8-4-6-23(28(25)33)18-10-9-17-12-22(34)13-20(17)11-18/h3-11,14,22,35H,12-13,15-16,34H2,1-2H3/t22-/m0/s1
InChIKeyNXUKEJPRIOGRBX-QFIPXVFZSA-N
XLogP7.22
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.38
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine with MolForge

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Related Compounds

(2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid
CID 167160416
4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(2-hydroxybutylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 167160107
5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 167160068
(2S)-2-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[[3-hydroxy-2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-N,2-dimethylpropanamide
CID 167160356
1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]methoxy]-2-methylphenyl]-2-methylphenoxy]methyl]-2-methoxy-3-pyridinyl]-N-methylmethanamine
CID 162377237
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
CID 170232299
(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol
CID 154947234
4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170697656
4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(oxetan-3-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(oxetan-3-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135361861
(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 148624198
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine (CID 166802942) is (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine is CNCc1cc(Br)c(OCc2cccc(-c3cccc(-c4ccc5c(c4)C[C@@H](N)C5)c3Cl)c2Cl)nc1OC.
What is the InChIKey of (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine?
The InChIKey is NXUKEJPRIOGRBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28BrCl2N3O2/c1-35-15-21-14-26(31)30(36-29(21)37-2)38-16-19-5-3-7-24(27(19)32)25-8-4-6-23(28(25)33)18-10-9-17-12-22(34)13-20(17)11-18/h3-11,14,22,35H,12-13,15-16,34H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine?
(2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine has a molecular weight of 613.38 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[3-[3-[[3-bromo-6-methoxy-5-(methylaminomethyl)-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 166802942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).