6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride

C22H32Cl4N4O — CID 71524641

IUPAC6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1.Cl.Cl.Cl
InChIInChI=1S/C22H29ClN4O.3ClH/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15;;;/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27);3*1H/t16-,19?,20?,21+;;;/m1.../s1
InChIKeyANNYFXOAIMNNEH-SPANPCPTSA-N
MW510.34 g/mol
LogP4.18
Rot. Bonds8

About 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride

6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride (PubChem CID 71524641) has the molecular formula C22H32Cl4N4O and a molecular weight of 510.34 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
PubChem CID71524641
Molecular FormulaC22H32Cl4N4O
Molecular Weight510.34 g/mol
Exact Mass508.13
IUPAC Name6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1.Cl.Cl.Cl
InChIInChI=1S/C22H29ClN4O.3ClH/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15;;;/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27);3*1H/t16-,19?,20?,21+;;;/m1.../s1
InChIKeyANNYFXOAIMNNEH-SPANPCPTSA-N
XLogP4.18
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride (CID 71524641) is 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1.Cl.Cl.Cl.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?
The InChIKey is ANNYFXOAIMNNEH-SPANPCPTSA-N. The full InChI is InChI=1S/C22H29ClN4O.3ClH/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15;;;/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27);3*1H/t16-,19?,20?,21+;;;/m1.../s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride?
6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride has a molecular weight of 510.34 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride is sourced from PubChem (CID 71524641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).