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

C26H35BrN6 — CID 145424525

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

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

3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine (PubChem CID 145424525) has the molecular formula C26H35BrN6 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine
PubChem CID145424525
Molecular FormulaC26H35BrN6
Molecular Weight511.51 g/mol
Exact Mass510.21
IUPAC Name3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C)CC4)n3c2Br)N1C(C)C
InChIInChI=1S/C26H35BrN6/c1-18(2)32-20(24-19(3)8-7-13-28-24)9-5-10-21(32)25-26(27)33-22(29-25)11-6-12-23(33)31-16-14-30(4)15-17-31/h6-8,11-13,18,20-21H,5,9-10,14-17H2,1-4H3/t20-,21+/m0/s1
InChIKeyBOKSMGRKMRLUBS-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-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine (CID 145424525) is 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine is Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C)CC4)n3c2Br)N1C(C)C.
What is the InChIKey of 3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine?
The InChIKey is BOKSMGRKMRLUBS-LEWJYISDSA-N. The full InChI is InChI=1S/C26H35BrN6/c1-18(2)32-20(24-19(3)8-7-13-28-24)9-5-10-21(32)25-26(27)33-22(29-25)11-6-12-23(33)31-16-14-30(4)15-17-31/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-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine?
3-bromo-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-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-5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-propan-2-ylpiperidin-2-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 145424525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).