2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide

C24H27N5O2 — CID 171934733

IUPAC2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
InChIInChI=1S/C24H27N5O2/c1-13-3-4-20(30)14(2)22(13)18-9-16(10-19(23(18)26)24(27)31)15-5-7-28-21(11-15)29-8-6-17(25)12-29/h3-5,7,9-11,17,30H,6,8,12,25-26H2,1-2H3,(H2,27,31)/t17-/m1/s1
InChIKeyOVPMEUICXCKOJF-QGZVFWFLSA-N
MW417.51 g/mol
LogP2.96
Rot. Bonds4

About 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide

2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide (PubChem CID 171934733) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
PubChem CID171934733
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
InChIInChI=1S/C24H27N5O2/c1-13-3-4-20(30)14(2)22(13)18-9-16(10-19(23(18)26)24(27)31)15-5-7-28-21(11-15)29-8-6-17(25)12-29/h3-5,7,9-11,17,30H,6,8,12,25-26H2,1-2H3,(H2,27,31)/t17-/m1/s1
InChIKeyOVPMEUICXCKOJF-QGZVFWFLSA-N
XLogP2.96
TPSA131.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The IUPAC name of 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide (CID 171934733) is 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The canonical SMILES for 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide is Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N.
What is the InChIKey of 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The InChIKey is OVPMEUICXCKOJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-13-3-4-20(30)14(2)22(13)18-9-16(10-19(23(18)26)24(27)31)15-5-7-28-21(11-15)29-8-6-17(25)12-29/h3-5,7,9-11,17,30H,6,8,12,25-26H2,1-2H3,(H2,27,31)/t17-/m1/s1.
What are the key properties of 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 171934733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).