1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

C31H38N6O2 — CID 158670057

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
SMILESCC(C)c1cccc(Nc2nc3cc(Oc4ccnc(CC(=O)CN5C[C@@H](C)N[C@@H](C)C5)c4)ccc3n2C)c1
InChIInChI=1S/C31H38N6O2/c1-20(2)23-7-6-8-24(13-23)34-31-35-29-16-27(9-10-30(29)36(31)5)39-28-11-12-32-25(15-28)14-26(38)19-37-17-21(3)33-22(4)18-37/h6-13,15-16,20-22,33H,14,17-19H2,1-5H3,(H,34,35)/t21-,22+
InChIKeyIDVLMPSNEFVCSR-SZPZYZBQSA-N
MW526.69 g/mol
LogP5.42
Rot. Bonds9

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 158670057) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
PubChem CID158670057
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
SMILESCC(C)c1cccc(Nc2nc3cc(Oc4ccnc(CC(=O)CN5C[C@@H](C)N[C@@H](C)C5)c4)ccc3n2C)c1
InChIInChI=1S/C31H38N6O2/c1-20(2)23-7-6-8-24(13-23)34-31-35-29-16-27(9-10-30(29)36(31)5)39-28-11-12-32-25(15-28)14-26(38)19-37-17-21(3)33-22(4)18-37/h6-13,15-16,20-22,33H,14,17-19H2,1-5H3,(H,34,35)/t21-,22+
InChIKeyIDVLMPSNEFVCSR-SZPZYZBQSA-N
XLogP5.42
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (CID 158670057) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(CC(=O)CN5C[C@@H](C)N[C@@H](C)C5)c4)ccc3n2C)c1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The InChIKey is IDVLMPSNEFVCSR-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-20(2)23-7-6-8-24(13-23)34-31-35-29-16-27(9-10-30(29)36(31)5)39-28-11-12-32-25(15-28)14-26(38)19-37-17-21(3)33-22(4)18-37/h6-13,15-16,20-22,33H,14,17-19H2,1-5H3,(H,34,35)/t21-,22+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 526.69 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158670057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).