3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine

C26H35BrN6 — CID 145424625

IUPAC3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(C)C)CC4)n3c2Br)N1C
InChIInChI=1S/C26H35BrN6/c1-18(2)31-14-16-32(17-15-31)23-12-6-11-22-29-25(26(27)33(22)23)21-10-5-9-20(30(21)4)24-19(3)8-7-13-28-24/h6-8,11-13,18,20-21H,5,9-10,14-17H2,1-4H3/t20-,21+/m0/s1
InChIKeyGGAHJZVKRVTKGR-LEWJYISDSA-N
MW511.51 g/mol
LogP5.23
Rot. Bonds4

About 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine

3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine (PubChem CID 145424625) has the molecular formula C26H35BrN6 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
PubChem CID145424625
Molecular FormulaC26H35BrN6
Molecular Weight511.51 g/mol
Exact Mass510.21
IUPAC Name3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(C)C)CC4)n3c2Br)N1C
InChIInChI=1S/C26H35BrN6/c1-18(2)31-14-16-32(17-15-31)23-12-6-11-22-29-25(26(27)33(22)23)21-10-5-9-20(30(21)4)24-19(3)8-7-13-28-24/h6-8,11-13,18,20-21H,5,9-10,14-17H2,1-4H3/t20-,21+/m0/s1
InChIKeyGGAHJZVKRVTKGR-LEWJYISDSA-N
XLogP5.23
TPSA39.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine (CID 145424625) is 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine is Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(C)C)CC4)n3c2Br)N1C.
What is the InChIKey of 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine?
The InChIKey is GGAHJZVKRVTKGR-LEWJYISDSA-N. The full InChI is InChI=1S/C26H35BrN6/c1-18(2)31-14-16-32(17-15-31)23-12-6-11-22-29-25(26(27)33(22)23)21-10-5-9-20(30(21)4)24-19(3)8-7-13-28-24/h6-8,11-13,18,20-21H,5,9-10,14-17H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine?
3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine has a molecular weight of 511.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 145424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).