(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine

C28H28Cl2N4O2 — CID 146206760

IUPAC(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)N
InChIInChI=1S/C28H28Cl2N4O2/c1-15(31)17-11-13-23(33-27(17)35-3)21-9-5-7-19(25(21)29)20-8-6-10-22(26(20)30)24-14-12-18(16(2)32)28(34-24)36-4/h5-16H,31-32H2,1-4H3/t15-,16-/m0/s1
InChIKeyLZUPNOYLZARADD-HOTGVXAUSA-N
MW523.46 g/mol
LogP6.84
Rot. Bonds7

About (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine

(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine (PubChem CID 146206760) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine
PubChem CID146206760
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)N
InChIInChI=1S/C28H28Cl2N4O2/c1-15(31)17-11-13-23(33-27(17)35-3)21-9-5-7-19(25(21)29)20-8-6-10-22(26(20)30)24-14-12-18(16(2)32)28(34-24)36-4/h5-16H,31-32H2,1-4H3/t15-,16-/m0/s1
InChIKeyLZUPNOYLZARADD-HOTGVXAUSA-N
XLogP6.84
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine (CID 146206760) is (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine?
The InChIKey is LZUPNOYLZARADD-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-15(31)17-11-13-23(33-27(17)35-3)21-9-5-7-19(25(21)29)20-8-6-10-22(26(20)30)24-14-12-18(16(2)32)28(34-24)36-4/h5-16H,31-32H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine?
(1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine has a molecular weight of 523.46 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]ethanamine is sourced from PubChem (CID 146206760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).